... | ... | @@ -21,84 +21,86 @@ Functional names not from LibXC are listed at the end. |
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### LDA exchange
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* '''LDA\_X''': Slater exchange
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* [http://dx.doi.org/10.1017/S0305004100016108 P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)](doi: 10.1017/S0305004100016108)
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* [http://dx.doi.org/10.1007/BF01340281 F. Bloch, Z. Phys. 57, 545 (1929)](doi: 10.1007/BF01340281)
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* [P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)](https://doi.org/10.1017/S0305004100016108) (doi: 10.1017/S0305004100016108)
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* [F. Bloch, Z. Phys. 57, 545 (1929)](https://doi.org/10.1007/BF01340281) (doi: 10.1007/BF01340281)
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* '''LDA\_X\_1D''': Exchange in 1D
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* [http://dx.doi.org/10.1103/PhysRevA.83.032503 N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, Phys. Rev. A 83, 032503 (2011)](doi: 10.1103/PhysRevA.83.032503)
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* [N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, Phys. Rev. A 83, 032503 (2011)](https://doi.org/10.1103/PhysRevA.83.032503) (doi: 10.1103/PhysRevA.83.032503)
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* '''LDA\_X\_2D''': Slater exchange
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* [http://dx.doi.org/10.1017/S0305004100016108 P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)](doi: 10.1017/S0305004100016108)
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* [http://dx.doi.org/10.1007/BF01340281 F. Bloch, Z. Phys. 57, 545 (1929)](doi: 10.1007/BF01340281)
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* [P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)](https://doi.org/10.1017/S0305004100016108) (doi: 10.1017/S0305004100016108)
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* [F. Bloch, Z. Phys. 57, 545 (1929)](https://doi.org/10.1007/BF01340281) (doi: 10.1007/BF01340281)
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### LDA correlation
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* '''LDA\_C\_1D\_CSC''': Casula, Sorella & Senatore
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* [http://dx.doi.org/10.1103/PhysRevB.74.245427 M. Casula, S. Sorella, and G. Senatore, Phys. Rev. B 74, 245427 (2006)](doi: 10.1103/PhysRevB.74.245427)
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* [M. Casula, S. Sorella, and G. Senatore, Phys. Rev. B 74, 245427 (2006)](https://doi.org/10.1103/PhysRevB.74.245427) (doi: 10.1103/PhysRevB.74.245427)
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* '''LDA\_C\_1D\_LOOS''': P-F Loos correlation LDA
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* [http://dx.doi.org/10.1063/1.4790613 P.-F. Loos, J. Chem. Phys. 138, 064108 (2013)](doi: 10.1063/1.4790613)
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* [P.-F. Loos, J. Chem. Phys. 138, 064108 (2013)](https://doi.org/10.1063/1.4790613)
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(doi: 10.1063/1.4790613)
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* '''LDA\_C\_2D\_AMGB''': AMGB (for 2D systems)
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* [http://dx.doi.org/10.1103/PhysRevLett.88.256601 C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. Lett. 88, 256601 (2002)](doi: 10.1103/PhysRevLett.88.256601)
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* [C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. Lett. 88, 256601 (2002)](https://doi.org/10.1103/PhysRevLett.88.256601) (doi: 10.1103/PhysRevLett.88.256601)
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* '''LDA\_C\_2D\_PRM''': PRM (for 2D systems)
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* [http://dx.doi.org/10.1103/PhysRevB.78.195322 S. Pittalis, E. Räsänen, and M. A. L. Marques, Phys. Rev. B 78, 195322 (2008)](doi: 10.1103/PhysRevB.78.195322)
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* [S. Pittalis, E. Räsänen, and M. A. L. Marques, Phys. Rev. B 78, 195322 (2008)](https://doi.org/10.1103/PhysRevB.78.195322) (doi: 10.1103/PhysRevB.78.195322)
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* '''LDA\_C\_GL''': Gunnarson & Lundqvist
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* [http://dx.doi.org/10.1103/PhysRevB.13.4274 O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976)](doi: 10.1103/PhysRevB.13.4274)
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* [O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976)](https://doi.org/10.1103/PhysRevB.13.4274) (doi: 10.1103/PhysRevB.13.4274)
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* '''LDA\_C\_GOMBAS''': Gombas
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* P. Gombas, Pseudopotentiale (Springer-Verlag, Wien, New York, 1967)
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* '''LDA\_C\_HL''': Hedin & Lundqvist
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* [http://dx.doi.org/10.1088/0022-3719/4/14/022 L. Hedin and B. I. Lundqvist, J. Phys. C: Solid State Phys. 4, 2064 (1971)](doi: 10.1088/0022-3719/4/14/022)
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* [L. Hedin and B. I. Lundqvist, J. Phys. C: Solid State Phys. 4, 2064 (1971)](https://doi.org/10.1088/0022-3719/4/14/022) (doi: 10.1088/0022-3719/4/14/022)
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* '''LDA\_C\_ML1''': Modified LSD (version 1) of Proynov and Salahub
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* [http://dx.doi.org/10.1103/PhysRevB.49.7874 E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994)](doi: 10.1103/PhysRevB.49.7874)
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* [E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994)](https://doi.org/10.1103/PhysRevB.49.7874) (doi: 10.1103/PhysRevB.49.7874)
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* '''LDA\_C\_ML2''': Modified LSD (version 2) of Proynov and Salahub
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* [http://dx.doi.org/10.1103/PhysRevB.49.7874 E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994)](doi: 10.1103/PhysRevB.49.7874)
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* [E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994)](https://doi.org/10.1103/PhysRevB.49.7874) (doi: 10.1103/PhysRevB.49.7874)
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* '''LDA\_C\_OB\_PW''': Ortiz & Ballone (PW parametrization)
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* [http://dx.doi.org/10.1103/PhysRevB.50.1391 G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994)](doi: 10.1103/PhysRevB.50.1391)
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* [http://dx.doi.org/10.1103/PhysRevB.56.9970 G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997)](doi: 10.1103/PhysRevB.56.9970)
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* [http://dx.doi.org/10.1103/PhysRevB.45.13244 J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)](doi: 10.1103/PhysRevB.45.13244)
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* [G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994)](https://doi.org/10.1103/PhysRevB.50.1391) (doi: 10.1103/PhysRevB.50.1391)
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* [G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997)](https://doi.org/10.1103/PhysRevB.56.9970) (doi: 10.1103/PhysRevB.56.9970)
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* [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)](https://doi.org/10.1103/PhysRevB.45.13244) (doi: 10.1103/PhysRevB.45.13244), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)
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* '''LDA\_C\_OB\_PZ''': Ortiz & Ballone (PZ parametrization)
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* [http://dx.doi.org/10.1103/PhysRevB.50.1391 G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994)](doi: 10.1103/PhysRevB.50.1391)
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* [http://dx.doi.org/10.1103/PhysRevB.56.9970 G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997)](doi: 10.1103/PhysRevB.56.9970)
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* [G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994)](https://doi.org/10.1103/PhysRevB.50.1391) (doi: 10.1103/PhysRevB.50.1391)
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* [G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997)](https://doi.org/10.1103/PhysRevB.56.9970) (doi: 10.1103/PhysRevB.56.9970)
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* '''LDA\_C\_PW''': Perdew & Wang
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* [http://dx.doi.org/10.1103/PhysRevB.45.13244 J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)](doi: 10.1103/PhysRevB.45.13244)
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* [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)](https://doi.org/10.1103/PhysRevB.45.13244) (doi: 10.1103/PhysRevB.45.13244)
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* '''LDA\_C\_PW\_MOD''': Perdew & Wang (modified)
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* [http://dx.doi.org/10.1103/PhysRevB.45.13244 J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)](doi: 10.1103/PhysRevB.45.13244)
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* [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)](https://doi.org/10.1103/PhysRevB.45.13244)(doi: 10.1103/PhysRevB.45.13244), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)]
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* '''LDA\_C\_PW\_RPA''': Perdew & Wang (fit to the RPA energy)
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* [http://dx.doi.org/10.1103/PhysRevB.45.13244 J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)](doi: 10.1103/PhysRevB.45.13244)
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* [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)](https://doi.org/10.1103/PhysRevB.45.13244) (doi: 10.1103/PhysRevB.45.13244)
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* '''LDA\_C\_PZ''': Perdew & Zunger
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* [http://dx.doi.org/10.1103/PhysRevB.23.5048 J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981)](doi: 10.1103/PhysRevB.23.5048)
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* [J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981)](https://doi.org/10.1103/PhysRevB.23.5048) (doi: 10.1103/PhysRevB.23.5048)
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* '''LDA\_C\_PZ\_MOD''': Perdew & Zunger (Modified)
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* [http://dx.doi.org/10.1103/PhysRevB.23.5048 J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs parts](doi: 10.1103/PhysRevB.23.5048)
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* [J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981)](https://doi.org/10.1103/PhysRevB.23.5048), modified to improve the matching between the low- and high-rs parts(doi: 10.1103/PhysRevB.23.5048)
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* '''LDA\_C\_RC04''': Ragot-Cortona
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* [http://dx.doi.org/10.1063/1.1792153 S. Ragot and P. Cortona, J. Chem. Phys. 121, 7671 (2004)](doi: 10.1063/1.1792153)
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* [S. Ragot and P. Cortona, J. Chem. Phys. 121, 7671 (2004)](https://doi.org/10.1063/1.1792153) (doi: 10.1063/1.1792153)
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* '''LDA\_C\_RPA''': Random Phase Approximation (RPA)
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* [http://dx.doi.org/10.1103/PhysRev.106.364 M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957)](doi: 10.1103/PhysRev.106.364)
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* [M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957)](https://doi.org/10.1103/PhysRev.106.364) (doi: 10.1103/PhysRev.106.364)
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* '''LDA\_C\_VBH''': von Barth & Hedin
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* [http://dx.doi.org/10.1088/0022-3719/5/13/012 U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)](doi: 10.1088/0022-3719/5/13/012)
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* [U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)](https://doi.org/10.1088/0022-3719/5/13/012) (doi: 10.1088/0022-3719/5/13/012)
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* '''LDA\_C\_VWN''': Vosko, Wilk & Nusair (VWN5)
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* [http://dx.doi.org/10.1139/p80-159 S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](doi: 10.1139/p80-159)
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* [S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](https://doi.org/10.1139/p80-159) (doi: 10.1139/p80-159)
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* '''LDA\_C\_VWN\_1''': Vosko, Wilk & Nusair (VWN1)
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* [http://dx.doi.org/10.1139/p80-159 S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](doi: 10.1139/p80-159)
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* [S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](https://doi.org/10.1139/p80-159)(doi: 10.1139/p80-159)
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* '''LDA\_C\_VWN\_2''': Vosko, Wilk & Nusair (VWN2)
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* [http://dx.doi.org/10.1139/p80-159 S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](doi: 10.1139/p80-159)
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* [S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](https://doi.org/10.1139/p80-159) (doi: 10.1139/p80-159)
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* '''LDA\_C\_VWN\_3''': Vosko, Wilk & Nusair (VWN3)
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* [http://dx.doi.org/10.1139/p80-159 S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](doi: 10.1139/p80-159)
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* [S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](https://doi.org/10.1139/p80-159) (doi: 10.1139/p80-159)
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* '''LDA\_C\_VWN\_4''': Vosko, Wilk & Nusair (VWN4)
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* [http://dx.doi.org/10.1139/p80-159 S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](doi: 10.1139/p80-159)
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* [S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](https://doi.org/10.1139/p80-159) (doi: 10.1139/p80-159)
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* '''LDA\_C\_VWN\_RPA''': Vosko, Wilk & Nusair (VWN5\_RPA)
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* [http://dx.doi.org/10.1139/p80-159 S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](doi: 10.1139/p80-159)
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* [S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)](https://doi.org/10.1139/p80-159) (doi: 10.1139/p80-159)
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* '''LDA\_C\_WIGNER''': Wigner
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* [http://dx.doi.org/10.1039/TF9383400678 E. Wigner, Trans. Faraday Soc. 34, 678 (1938)](doi: 10.1039/TF9383400678)
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* [E. Wigner, Trans. Faraday Soc. 34, 678 (1938)](https://doi.org/10.1039/TF9383400678) (doi: 10.1039/TF9383400678)
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* '''LDA\_C\_XALPHA''': Slater's Xalpha
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* [http://dx.doi.org/10.1103/PhysRev.81.385 J. C. Slater, Phys. Rev. 81, 385 (1951)](doi: 10.1103/PhysRev.81.385)
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* [J. C. Slater, Phys. Rev. 81, 385 (1951)](https://doi.org/10.1103/PhysRev.81.385)
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(doi: 10.1103/PhysRev.81.385)
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### LDA exchange-correlation
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* '''LDA\_XC\_TETER93''': Teter 93
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* [http://dx.doi.org/10.1103/PhysRevB.54.1703 S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996)](doi: 10.1103/PhysRevB.54.1703)
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* [S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996)](https://doi.org/10.1103/PhysRevB.54.1703) (doi: 10.1103/PhysRevB.54.1703)
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* '''LDA\_XC\_ZLP''': Zhao, Levy & Parr, Eq. (20)
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* [http://dx.doi.org/10.1103/PhysRevA.47.918 Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993)](doi: 10.1103/PhysRevA.47.918)
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* [Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993)](https://doi.org/10.1103/PhysRevA.47.918) (doi: 10.1103/PhysRevA.47.918)
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### LDA kinetic
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* '''LDA\_K\_LP''': Lee and Parr Gaussian ansatz for the kinetic energy
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* [http://dx.doi.org/10.1103/PhysRevA.35.2377 C. Lee and R. G. Parr, Phys. Rev. A 35, 2377 (1987)](doi: 10.1103/PhysRevA.35.2377)
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* [C. Lee and R. G. Parr, Phys. Rev. A 35, 2377 (1987)](https://doi.org/10.1103/PhysRevA.35.2377) (doi: 10.1103/PhysRevA.35.2377)
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* '''LDA\_K\_TF''': Thomas-Fermi kinetic energy
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* [http://dx.doi.org/10.1017/S0305004100011683 L. H. Thomas, Math. Proc. Cambridge Philos. Soc. 23, 542 (1927)](doi: 10.1017/S0305004100011683)
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* [L. H. Thomas, Math. Proc. Cambridge Philos. Soc. 23, 542 (1927)](https://doi.org/10.1017/S0305004100011683) (doi: 10.1017/S0305004100011683)
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* E. Fermi, Rend. Accad. Naz. Lincei 6, 602 (1927)
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## GGA functionals
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... | ... | @@ -107,413 +109,418 @@ Functional names not from LibXC are listed at the end. |
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* '''GGA\_X\_2D\_B86''': Becke 86 in 2D
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* J. G. Vilhena and M. A. L. Marques, unpublished (2014)
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* '''GGA\_X\_2D\_B86\_MGC''': Becke 86 with modified gradient correction for 2D
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* [http://dx.doi.org/10.1103/PhysRevA.79.012503 S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques, Phys. Rev. A 79, 012503 (2009)](doi: 10.1103/PhysRevA.79.012503)
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* [S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques, Phys. Rev. A 79, 012503 (2009)](https://doi.org/10.1103/PhysRevA.79.012503) (doi: 10.1103/PhysRevA.79.012503)
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* '''GGA\_X\_2D\_B88''': Becke 88
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* J. G. Vilhena and M. A. L. Marques, unpublished (2014)
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* '''GGA\_X\_2D\_PBE''': Perdew, Burke & Ernzerhof in 2D
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* J. G. Vilhena and M. A. L. Marques, unpublished (2014)
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* '''GGA\_X\_AIRY''': Constantin et al based on the Airy gas
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* [http://dx.doi.org/10.1103/PhysRevB.80.035125 L. A. Constantin, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. B 80, 035125 (2009)](doi: 10.1103/PhysRevB.80.035125)
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* [L. A. Constantin, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. B 80, 035125 (2009)](https://doi.org/10.1103/PhysRevB.80.035125) (doi: 10.1103/PhysRevB.80.035125)
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* '''GGA\_X\_AK13''': Armiento & Kuemmel 2013
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* [http://dx.doi.org/10.1103/PhysRevLett.111.036402 R. Armiento and S. Kümmel, Phys. Rev. Lett. 111, 036402 (2013)](doi: 10.1103/PhysRevLett.111.036402)
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* [R. Armiento and S. Kümmel, Phys. Rev. Lett. 111, 036402 (2013)](https://doi.org/10.1103/PhysRevLett.111.036402) (doi: 10.1103/PhysRevLett.111.036402)
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* '''GGA\_X\_AM05''': Armiento & Mattsson 05
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* [http://dx.doi.org/10.1103/PhysRevB.72.085108 R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005)](doi: 10.1103/PhysRevB.72.085108)
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* [http://dx.doi.org/10.1063/1.2835596 A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008)](doi: 10.1063/1.2835596)
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* [R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005)](https://doi.org/10.1103/PhysRevB.72.085108) (doi: 10.1103/PhysRevB.72.085108)
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* [A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008)](https://doi.org/10.1063/1.2835596) (doi: 10.1063/1.2835596)
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* '''GGA\_X\_APBE''': mu fixed from the semiclassical neutral atom
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* [http://dx.doi.org/10.1103/PhysRevLett.106.186406 L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](doi: 10.1103/PhysRevLett.106.186406)
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* [L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](https://doi.org/10.1103/PhysRevLett.106.186406) (doi: 10.1103/PhysRevLett.106.186406)
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* '''GGA\_X\_B86''': Becke 86
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* [http://dx.doi.org/10.1063/1.450025 A. D. Becke, J. Chem. Phys. 84, 4524 (1986)](doi: 10.1063/1.450025)
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* [A. D. Becke, J. Chem. Phys. 84, 4524 (1986)](https://doi.org/10.1063/1.450025)
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(doi: 10.1063/1.450025)
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* '''GGA\_X\_B86\_MGC''': Becke 86 with modified gradient correction
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* [http://dx.doi.org/10.1063/1.450025 A. D. Becke, J. Chem. Phys. 84, 4524 (1986)](doi: 10.1063/1.450025)
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* [http://dx.doi.org/10.1063/1.451353 A. D. Becke, J. Chem. Phys. 85, 7184 (1986)](doi: 10.1063/1.451353)
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* [A. D. Becke, J. Chem. Phys. 84, 4524 (1986)](https://doi.org/10.1063/1.450025)
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(doi: 10.1063/1.450025)
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* [A. D. Becke, J. Chem. Phys. 85, 7184 (1986)](https://doi.org/10.1063/1.451353)
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(doi: 10.1063/1.451353)
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* '''GGA\_X\_B86\_R''': Revised Becke 86 with modified gradient correction
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* [http://dx.doi.org/10.1103/PhysRevB.89.121103 I. Hamada, Phys. Rev. B 89, 121103 (2014)](doi: 10.1103/PhysRevB.89.121103)
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* [http://dx.doi.org/10.1063/1.450025 A. D. Becke, J. Chem. Phys. 84, 4524 (1986)](doi: 10.1063/1.450025)
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* [http://dx.doi.org/10.1063/1.451353 A. D. Becke, J. Chem. Phys. 85, 7184 (1986)](doi: 10.1063/1.451353)
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* [I. Hamada, Phys. Rev. B 89, 121103 (2014)](https://doi.org/10.1103/PhysRevB.89.121103) (doi: 10.1103/PhysRevB.89.121103)
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* [A. D. Becke, J. Chem. Phys. 84, 4524 (1986)](https://doi.org/10.1063/1.450025)
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(doi: 10.1063/1.450025)
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* [A. D. Becke, J. Chem. Phys. 85, 7184 (1986)](https://doi.org/10.1063/1.451353)
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(doi: 10.1063/1.451353)
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* '''GGA\_X\_B88''': Becke 88
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* [http://dx.doi.org/10.1103/PhysRevA.38.3098 A. D. Becke, Phys. Rev. A 38, 3098 (1988)](doi: 10.1103/PhysRevA.38.3098)
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* [A. D. Becke, Phys. Rev. A 38, 3098 (1988)](https://doi.org/10.1103/PhysRevA.38.3098) (doi: 10.1103/PhysRevA.38.3098)
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* '''GGA\_X\_BAYESIAN''': Bayesian best fit for the enhancement factor
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* [http://dx.doi.org/10.1103/PhysRevLett.95.216401 J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen, Phys. Rev. Lett. 95, 216401 (2005)](doi: 10.1103/PhysRevLett.95.216401)
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* [J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen, Phys. Rev. Lett. 95, 216401 (2005)](https://doi.org/10.1103/PhysRevLett.95.216401) (doi: 10.1103/PhysRevLett.95.216401)
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* '''GGA\_X\_BGCP''': Burke, Cancio, Gould, and Pittalis
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* K. Burke, A. Cancio, T. Gould, and S. Pittalis, ArXiv e-prints (2014), arXiv:1409.4834 [cond-mat.mtrl-sci]
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* '''GGA\_X\_BPCCAC''': BPCCAC (GRAC for the energy)
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* [http://dx.doi.org/10.1007/s00214-012-1184-0 E. Br\'emond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona, Theor. Chem. Acc. 131, 1184 (2012)](doi: 10.1007/s00214-012-1184-0)
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* [E. Br\'emond, D. Pilard, I. Ciofini, H. Chermette, C. Adamo, and P. Cortona, Theor. Chem. Acc. 131, 1184 (2012)](https://doi.org/10.1007/s00214-012-1184-0) (doi: 10.1007/s00214-012-1184-0)
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* '''GGA\_X\_C09X''': C09x to be used with the VdW of Rutgers-Chalmers
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* [http://dx.doi.org/10.1103/PhysRevB.81.161104 V. R. Cooper, Phys. Rev. B 81, 161104 (2010)](doi: 10.1103/PhysRevB.81.161104)
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* [V. R. Cooper, Phys. Rev. B 81, 161104 (2010)](https://doi.org/10.1103/PhysRevB.81.161104) (doi: 10.1103/PhysRevB.81.161104)
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* '''GGA\_X\_DK87\_R1''': dePristo & Kress 87 version R1
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* [http://dx.doi.org/10.1063/1.452230 A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987)](doi: 10.1063/1.452230)
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* [A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987)](https://doi.org/10.1063/1.452230) (doi: 10.1063/1.452230)
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* '''GGA\_X\_DK87\_R2''': dePristo & Kress 87 version R2
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* [http://dx.doi.org/10.1063/1.452230 A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987)](doi: 10.1063/1.452230)
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* [A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987)](https://doi.org/10.1063/1.452230) (doi: 10.1063/1.452230)
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* '''GGA\_X\_EV93''': Engel and Vosko
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* [http://dx.doi.org/10.1103/PhysRevB.47.13164 E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993)](doi: 10.1103/PhysRevB.47.13164)
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* [E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993)](https://doi.org/10.1103/PhysRevB.47.13164)(doi: 10.1103/PhysRevB.47.13164)
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* '''GGA\_X\_FT97\_A''': Filatov & Thiel 97 (version A)
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* [http://dx.doi.org/10.1080/002689797170950 M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)](doi: 10.1080/002689797170950)
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* [M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)](https://doi.org/10.1080/002689797170950)(doi: 10.1080/002689797170950)
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* '''GGA\_X\_FT97\_B''': Filatov & Thiel 97 (version B)
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* [http://dx.doi.org/10.1080/002689797170950 M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)](doi: 10.1080/002689797170950)
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* [M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)](https://doi.org/10.1080/002689797170950) (doi: 10.1080/002689797170950)
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* '''GGA\_X\_G96''': Gill 96
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* [http://dx.doi.org/10.1080/002689796173813 P. M. W. Gill, Mol. Phys. 89, 433 (1996)](doi: 10.1080/002689796173813)
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* [P. M. W. Gill, Mol. Phys. 89, 433 (1996)](https://doi.org/10.1080/002689796173813) (doi: 10.1080/002689796173813)
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* '''GGA\_X\_GAM''': GAM functional from Minnesota
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* [http://dx.doi.org/10.1039/C5CP01425E H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015)](doi: 10.1039/C5CP01425E)
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* [H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015)](https://doi.org/10.1039/C5CP01425E) (doi: 10.1039/C5CP01425E)
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* '''GGA\_X\_HERMAN''': Herman Xalphabeta GGA
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* [http://dx.doi.org/10.1103/PhysRevLett.22.807 F. Herman, J. P. V. Dyke, and I. B. Ortenburger, Phys. Rev. Lett. 22, 807 (1969)](doi: 10.1103/PhysRevLett.22.807)
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* [http://dx.doi.org/10.1002/qua.560040746 F. Herman, I. B. Ortenburger, and J. P. V. Dyke, Int. J. Quantum Chem. 4, 827 (1969)](doi: 10.1002/qua.560040746)
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* [F. Herman, J. P. V. Dyke, and I. B. Ortenburger, Phys. Rev. Lett. 22, 807 (1969)](https://doi.org/10.1103/PhysRevLett.22.807) (doi: 10.1103/PhysRevLett.22.807)
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* [F. Herman, I. B. Ortenburger, and J. P. V. Dyke, Int. J. Quantum Chem. 4, 827 (1969)](https://doi.org/10.1002/qua.560040746) (doi: 10.1002/qua.560040746)
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* '''GGA\_X\_HJS\_B88''': HJS screened exchange B88 version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''GGA\_X\_HJS\_B88\_V2''': HJS screened exchange B88 corrected version
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* [http://dx.doi.org/10.1021/ct800530u E. Weintraub, T. M. Henderson, and G. E. Scuseria, J. Chem. Theory Comput. 5, 754 (2009)](doi: 10.1021/ct800530u)
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* [E. Weintraub, T. M. Henderson, and G. E. Scuseria, J. Chem. Theory Comput. 5, 754 (2009)](https://doi.org/10.1021/ct800530u) (doi: 10.1021/ct800530u)
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* '''GGA\_X\_HJS\_B97X''': HJS screened exchange B97x version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''GGA\_X\_HJS\_PBE''': HJS screened exchange PBE version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''GGA\_X\_HJS\_PBE\_SOL''': HJS screened exchange PBE\_SOL version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''GGA\_X\_HTBS''': Haas, Tran, Blaha, and Schwarz
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* [http://dx.doi.org/10.1103/PhysRevB.83.205117 P. Haas, F. Tran, P. Blaha, and K. Schwarz, Phys. Rev. B 83, 205117 (2011)](doi: 10.1103/PhysRevB.83.205117)
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* [P. Haas, F. Tran, P. Blaha, and K. Schwarz, Phys. Rev. B 83, 205117 (2011)](https://doi.org/10.1103/PhysRevB.83.205117) (doi: 10.1103/PhysRevB.83.205117)
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* '''GGA\_X\_ITYH''': Short-range recipe for exchange GGA functionals
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* [http://dx.doi.org/10.1063/1.1383587 H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001)](doi: 10.1063/1.1383587)
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* [H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001)](https://doi.org/10.1063/1.1383587) (doi: 10.1063/1.1383587)
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* '''GGA\_X\_KT1''': Keal and Tozer, version 1
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* [http://dx.doi.org/10.1063/1.1590634 T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003)](doi: 10.1063/1.1590634)
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* [T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003)](https://doi.org/10.1063/1.1590634) (doi: 10.1063/1.1590634)
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* '''GGA\_X\_LAG''': Local Airy Gas
|
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* [http://dx.doi.org/10.1103/PhysRevB.62.10046 L. Vitos, B. Johansson, J. Koll\'ar, and H. L. Skriver, Phys. Rev. B 62, 10046 (2000)](doi: 10.1103/PhysRevB.62.10046)
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* [L. Vitos, B. Johansson, J. Koll\'ar, and H. L. Skriver, Phys. Rev. B 62, 10046 (2000)](https://doi.org/10.1103/PhysRevB.62.10046) (doi: 10.1103/PhysRevB.62.10046)
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* '''GGA\_X\_LAMBDA\_CH\_N''': lambda\_CH(N) version of PBE
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* [http://dx.doi.org/10.1021/ct8005634 M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009)](doi: 10.1021/ct8005634)
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* [M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009)](https://doi.org/10.1021/ct8005634) (doi: 10.1021/ct8005634)
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* '''GGA\_X\_LAMBDA\_LO\_N''': lambda\_LO(N) version of PBE
|
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* [http://dx.doi.org/10.1021/ct8005634 M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009)](doi: 10.1021/ct8005634)
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* [M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009)](https://doi.org/10.1021/ct8005634) (doi: 10.1021/ct8005634)
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* '''GGA\_X\_LAMBDA\_OC2\_N''': lambda\_OC2(N) version of PBE
|
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* [http://dx.doi.org/10.1021/ct8005634 M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009)](doi: 10.1021/ct8005634)
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* [M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009)](https://doi.org/10.1021/ct8005634) (doi: 10.1021/ct8005634)
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* '''GGA\_X\_LB''': van Leeuwen & Baerends
|
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* [http://dx.doi.org/10.1103/PhysRevA.49.2421 R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)](doi: 10.1103/PhysRevA.49.2421)
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* [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)](https://doi.org/10.1103/PhysRevA.49.2421) (doi: 10.1103/PhysRevA.49.2421)
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* '''GGA\_X\_LBM''': van Leeuwen & Baerends modified
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* [http://dx.doi.org/10.1063/1.480688 P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000)](doi: 10.1063/1.480688)
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* [P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000)](https://doi.org/10.1063/1.480688) (doi: 10.1063/1.480688)
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* '''GGA\_X\_LG93''': Lacks & Gordon 93
|
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* [http://dx.doi.org/10.1103/PhysRevA.47.4681 D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993)](doi: 10.1103/PhysRevA.47.4681)
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* [D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993)](https://doi.org/10.1103/PhysRevA.47.4681) (doi: 10.1103/PhysRevA.47.4681)
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* '''GGA\_X\_LV\_RPW86''': Berland and Hyldgaard
|
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* [http://dx.doi.org/10.1103/PhysRevB.89.035412 K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)](doi: 10.1103/PhysRevB.89.035412)
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* [K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)](https://doi.org/10.1103/PhysRevB.89.035412) (doi: 10.1103/PhysRevB.89.035412)
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* '''GGA\_X\_MB88''': Modified Becke 88 for proton transfer
|
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* [http://dx.doi.org/10.1021/jp903672e V. Tognetti and C. Adamo, J. Phys. Chem. A 113, 14415 (2009)](doi: 10.1021/jp903672e)
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* [V. Tognetti and C. Adamo, J. Phys. Chem. A 113, 14415 (2009)](https://doi.org/10.1021/jp903672e) (doi: 10.1021/jp903672e)
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* '''GGA\_X\_MPBE''': Adamo & Barone modification to PBE
|
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* [http://dx.doi.org/10.1063/1.1458927 C. Adamo and V. Barone, J. Chem. Phys. 116, 5933 (2002)](doi: 10.1063/1.1458927)
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* [C. Adamo and V. Barone, J. Chem. Phys. 116, 5933 (2002)](https://doi.org/10.1063/1.1458927) (doi: 10.1063/1.1458927)
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* '''GGA\_X\_MPW91''': mPW91 of Adamo & Barone
|
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* [http://dx.doi.org/10.1063/1.475428 C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998)](doi: 10.1063/1.475428)
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* [C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998)](https://doi.org/10.1063/1.475428) (doi: 10.1063/1.475428)
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* '''GGA\_X\_N12''': Minnesota N12 exchange functional to be used with gga\_c\_n12
|
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* [http://dx.doi.org/10.1021/ct3002656 R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012)](doi: 10.1021/ct3002656)
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* [R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012)](https://doi.org/10.1021/ct3002656) (doi: 10.1021/ct3002656)
|
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* '''GGA\_X\_OL2''': Exchange form based on Ou-Yang and Levy v.2
|
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* [http://dx.doi.org/10.1016/0009-2614(94)01321-L P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995)](doi: 10.1016/0009-2614(94)01321-L)
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* [http://dx.doi.org/10.1002/qua.560400309 H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991)](doi: 10.1002/qua.560400309)
|
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* [P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995)](https://doi.org/10.1016/0009-2614(94)01321-L) (doi: 10.1016/0009-2614(94)01321-L)
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* [H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991)](https://doi.org/10.1002/qua.560400309) (doi: 10.1002/qua.560400309)
|
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* '''GGA\_X\_OPTB88\_VDW''': opt-Becke 88 for vdW
|
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* [http://dx.doi.org/10.1088/0953-8984/22/2/022201 J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)](doi: 10.1088/0953-8984/22/2/022201)
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* [J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)](https://doi.org/10.1088/0953-8984/22/2/022201) (doi: 10.1088/0953-8984/22/2/022201)
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* '''GGA\_X\_OPTPBE\_VDW''': Reparametrized PBE for vdW
|
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* [http://dx.doi.org/10.1088/0953-8984/22/2/022201 J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)](doi: 10.1088/0953-8984/22/2/022201)
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* [J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)](https://doi.org/10.1088/0953-8984/22/2/022201) (doi: 10.1088/0953-8984/22/2/022201)
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* '''GGA\_X\_OPTX''': Handy & Cohen OPTX 01
|
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* [http://dx.doi.org/10.1080/00268970010018431 N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001)](doi: 10.1080/00268970010018431)
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* [N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001)](https://doi.org/10.1080/00268970010018431) (doi: 10.1080/00268970010018431)
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* '''GGA\_X\_PBE''': Perdew, Burke & Ernzerhof
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* [http://dx.doi.org/10.1103/PhysRevLett.77.3865 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)](doi: 10.1103/PhysRevLett.77.3865)
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* [http://dx.doi.org/10.1103/PhysRevLett.78.1396 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)](doi: 10.1103/PhysRevLett.78.1396)
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* [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)](https://doi.org/10.1103/PhysRevLett.77.3865) (doi: 10.1103/PhysRevLett.77.3865)
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* [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)](https://doi.org/10.1103/PhysRevLett.78.1396) (doi: 10.1103/PhysRevLett.78.1396)
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* '''GGA\_X\_PBE\_JSJR''': Reparametrized PBE by Pedroza, Silva & Capelle
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* [http://dx.doi.org/10.1103/PhysRevB.79.201106 L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009)](doi: 10.1103/PhysRevB.79.201106)
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* [L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009)](https://doi.org/10.1103/PhysRevB.79.201106) (doi: 10.1103/PhysRevB.79.201106)
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* '''GGA\_X\_PBE\_MOL''': Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
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* [http://dx.doi.org/10.1063/1.3691197 J. M. del Campo, J. L. G\'azquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012)](doi: 10.1063/1.3691197)
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* [J. M. del Campo, J. L. G\'azquez, S. B. Trickey, and A. Vela, J. Chem. Phys. 136, 104108 (2012)](https://doi.org/10.1063/1.3691197) (doi: 10.1063/1.3691197)
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* '''GGA\_X\_PBE\_R''': Revised PBE from Zhang & Yang
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* [http://dx.doi.org/10.1103/PhysRevLett.80.890 Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998)](doi: 10.1103/PhysRevLett.80.890)
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* [Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998)](https://doi.org/10.1103/PhysRevLett.80.890) (doi: 10.1103/PhysRevLett.80.890)
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* '''GGA\_X\_PBE\_SOL''': Perdew, Burke & Ernzerhof SOL
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* [http://dx.doi.org/10.1103/PhysRevLett.100.136406 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008)](doi: 10.1103/PhysRevLett.100.136406)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008)](https://doi.org/10.1103/PhysRevLett.100.136406) (doi: 10.1103/PhysRevLett.100.136406)
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* '''GGA\_X\_PBE\_TCA''': PBE revised by Tognetti et al
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* [http://dx.doi.org/10.1016/j.cplett.2008.06.032 V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008)](doi: 10.1016/j.cplett.2008.06.032)
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* [V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008)](https://doi.org/10.1016/j.cplett.2008.06.032) (doi: 10.1016/j.cplett.2008.06.032)
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* '''GGA\_X\_PBEA''': Madsen 07
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* [http://dx.doi.org/10.1103/PhysRevB.75.195108 G. K. H. Madsen, Phys. Rev. B 75, 195108 (2007)](doi: 10.1103/PhysRevB.75.195108)
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* [G. K. H. Madsen, Phys. Rev. B 75, 195108 (2007)](https://doi.org/10.1103/PhysRevB.75.195108) (doi: 10.1103/PhysRevB.75.195108)
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* '''GGA\_X\_PBEINT''': PBE for hybrid interfaces
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* [http://dx.doi.org/10.1103/PhysRevB.82.113104 E. Fabiano, L. A. Constantin, and F. D. Sala, Phys. Rev. B 82, 113104 (2010)](doi: 10.1103/PhysRevB.82.113104)
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* [E. Fabiano, L. A. Constantin, and F. D. Sala, Phys. Rev. B 82, 113104 (2010)](https://doi.org/10.1103/PhysRevB.82.113104) (doi: 10.1103/PhysRevB.82.113104)
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* '''GGA\_X\_PBEK1\_VDW''': Reparametrized PBE for vdW
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* [http://dx.doi.org/10.1088/0953-8984/22/2/022201 J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)](doi: 10.1088/0953-8984/22/2/022201)
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* [J. Klime\v{s}, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)](https://doi.org/10.1088/0953-8984/22/2/022201) (doi: 10.1088/0953-8984/22/2/022201)
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* '''GGA\_X\_PW86''': Perdew & Wang 86
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* [http://dx.doi.org/10.1103/PhysRevB.33.8800 J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986)](doi: 10.1103/PhysRevB.33.8800)
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* [J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986)](https://doi.org/10.1103/PhysRevB.33.8800) (doi: 10.1103/PhysRevB.33.8800)
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* '''GGA\_X\_PW91''': Perdew & Wang 91
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* J. P. Perdew, in Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991) p. 11
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* [http://dx.doi.org/10.1103/PhysRevB.46.6671 J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)](doi: 10.1103/PhysRevB.46.6671)
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* [http://dx.doi.org/10.1103/PhysRevB.48.4978.2 J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993)](doi: 10.1103/PhysRevB.48.4978.2)
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* [J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)](https://doi.org/10.1103/PhysRevB.46.6671) (doi: 10.1103/PhysRevB.46.6671)
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* [J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993)](https://doi.org/10.1103/PhysRevB.48.4978.2) (doi: 10.1103/PhysRevB.48.4978.2)
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* '''GGA\_X\_Q2D''': Chiodo et al
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* [http://dx.doi.org/10.1103/PhysRevLett.108.126402 L. Chiodo, L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. Lett. 108, 126402 (2012)](doi: 10.1103/PhysRevLett.108.126402)
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* [L. Chiodo, L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. Lett. 108, 126402 (2012)](https://doi.org/10.1103/PhysRevLett.108.126402) (doi: 10.1103/PhysRevLett.108.126402)
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* '''GGA\_X\_RGE2''': Regularized PBE
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* [http://dx.doi.org/10.1021/ct8005369 A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009)](doi: 10.1021/ct8005369)
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* [A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009)](https://doi.org/10.1021/ct8005369) (doi: 10.1021/ct8005369)
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* '''GGA\_X\_RPBE''': Hammer, Hansen, and Norskov
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* [http://dx.doi.org/10.1103/PhysRevB.59.7413 B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999)](doi: 10.1103/PhysRevB.59.7413)
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* [B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999)](https://doi.org/10.1103/PhysRevB.59.7413) (doi: 10.1103/PhysRevB.59.7413)
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* '''GGA\_X\_RPW86''': Refitted Perdew & Wang 86
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* [http://dx.doi.org/10.1021/ct900365q E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009)](doi: 10.1021/ct900365q)
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* [E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009)](https://doi.org/10.1021/ct900365q) (doi: 10.1021/ct900365q)
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* '''GGA\_X\_SFAT''': Short-range recipe for exchange GGA functionals - Yukawa
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* [http://dx.doi.org/10.1002/qua.560560417 A. Savin and H.-J. Flad, Int. J. Quantum Chem. 56, 327 (1995)](doi: 10.1002/qua.560560417)
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* [http://dx.doi.org/10.1016/j.cplett.2008.07.103 Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008)](doi: 10.1016/j.cplett.2008.07.103)
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* [A. Savin and H.-J. Flad, Int. J. Quantum Chem. 56, 327 (1995)](https://doi.org/10.1002/qua.560560417) (doi: 10.1002/qua.560560417)
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* [Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008)](https://doi.org/10.1016/j.cplett.2008.07.103) (doi: 10.1016/j.cplett.2008.07.103)
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* '''GGA\_X\_SOGGA''': Second-order generalized gradient approximation
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* [http://dx.doi.org/10.1063/1.2912068 Y. Zhao and D. G. Truhlar, J. Chem. Phys. 128, 184109 (2008)](doi: 10.1063/1.2912068)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Phys. 128, 184109 (2008)](https://doi.org/10.1063/1.2912068) (doi: 10.1063/1.2912068)
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* '''GGA\_X\_SOGGA11''': Second-order generalized gradient approximation 2011
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* [http://dx.doi.org/10.1021/jz200616w R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011)](doi: 10.1021/jz200616w)
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* [R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011)](https://doi.org/10.1021/jz200616w) (doi: 10.1021/jz200616w)
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* '''GGA\_X\_SSB''': Swarta, Sola and Bickelhaupt
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* [http://dx.doi.org/10.1063/1.3213193 M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)](doi: 10.1063/1.3213193)
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* [M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)](https://doi.org/10.1063/1.3213193) (doi: 10.1063/1.3213193)
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* '''GGA\_X\_SSB\_D''': Swarta, Sola and Bickelhaupt dispersion
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* [http://dx.doi.org/10.1063/1.3213193 M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)](doi: 10.1063/1.3213193)
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* [M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)](https://doi.org/10.1063/1.3213193) (doi: 10.1063/1.3213193)
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* '''GGA\_X\_SSB\_SW''': Swarta, Sola and Bickelhaupt correction to PBE
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* [http://dx.doi.org/10.3233/JCM-2009-0230 M. Swart, M. Sol\'a, and F. M. Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)](doi: 10.3233/JCM-2009-0230)
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* [M. Swart, M. Sol\'a, and F. M. Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009)](https://doi.org/10.3233/JCM-2009-0230) (doi: 10.3233/JCM-2009-0230)
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* '''GGA\_X\_VMT84\_GE''': VMT{8,4} with constraint satisfaction with mu = mu\_GE
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* [http://dx.doi.org/10.1063/1.3701132 A. Vela, J. C. Pacheco-Kato, J. L. G\'azquez, J. M. del Campo, and S. B. Trickey, J. Chem. Phys. 136, 144115 (2012)](doi: 10.1063/1.3701132)
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* [A. Vela, J. C. Pacheco-Kato, J. L. G\'azquez, J. M. del Campo, and S. B. Trickey, J. Chem. Phys. 136, 144115 (2012)](https://doi.org/10.1063/1.3701132) (doi: 10.1063/1.3701132)
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* '''GGA\_X\_VMT84\_PBE''': VMT{8,4} with constraint satisfaction with mu = mu\_PBE
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* [http://dx.doi.org/10.1063/1.3701132 A. Vela, J. C. Pacheco-Kato, J. L. G\'azquez, J. M. del Campo, and S. B. Trickey, J. Chem. Phys. 136, 144115 (2012)](doi: 10.1063/1.3701132)
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* [A. Vela, J. C. Pacheco-Kato, J. L. G\'azquez, J. M. del Campo, and S. B. Trickey, J. Chem. Phys. 136, 144115 (2012)](https://doi.org/10.1063/1.3701132) (doi: 10.1063/1.3701132)
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* '''GGA\_X\_VMT\_GE''': Vela, Medel, and Trickey with mu = mu\_GE
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* [http://dx.doi.org/10.1063/1.3152713 A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009)](doi: 10.1063/1.3152713)
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* [A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009)](https://doi.org/10.1063/1.3152713) (doi: 10.1063/1.3152713)
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* '''GGA\_X\_VMT\_PBE''': Vela, Medel, and Trickey with mu = mu\_PBE
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* [http://dx.doi.org/10.1063/1.3152713 A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009)](doi: 10.1063/1.3152713)
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* [A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009)](https://doi.org/10.1063/1.3152713) (doi: 10.1063/1.3152713)
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* '''GGA\_X\_WC''': Wu & Cohen
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* [http://dx.doi.org/10.1103/PhysRevB.73.235116 Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006)](doi: 10.1103/PhysRevB.73.235116)
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* [Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006)](https://doi.org/10.1103/PhysRevB.73.235116) (doi: 10.1103/PhysRevB.73.235116)
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* '''GGA\_X\_WPBEH''': short-range part of the PBE (default w=0 gives PBEh)
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* [http://dx.doi.org/10.1063/1.1564060 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)](doi: 10.1063/1.1564060)
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* [http://dx.doi.org/10.1063/1.2204597 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)](doi: 10.1063/1.2204597)
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* [http://dx.doi.org/10.1063/1.476928 M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998)](doi: 10.1063/1.476928)
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* [http://dx.doi.org/10.1063/1.1668634 J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004)](doi: 10.1063/1.1668634)
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* [http://dx.doi.org/10.1063/1.3185673 T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. 131, 044108 (2009)](doi: 10.1063/1.3185673)
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* [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)](https://doi.org/10.1063/1.1564060) (doi: 10.1063/1.1564060)
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* [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)](https://doi.org/10.1063/1.2204597) (doi: 10.1063/1.2204597)
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* [M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998)](https://doi.org/10.1063/1.476928) (doi: 10.1063/1.476928)
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* [J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004)](https://doi.org/10.1063/1.1668634) (doi: 10.1063/1.1668634)
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* [T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. 131, 044108 (2009)](https://doi.org/10.1063/1.3185673) (doi: 10.1063/1.3185673)
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* '''GGA\_X\_XPBE''': Extended PBE by Xu & Goddard III
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* [http://dx.doi.org/10.1063/1.1771632 X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004)](doi: 10.1063/1.1771632)
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* [X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004)](https://doi.org/10.1063/1.1771632) (doi: 10.1063/1.1771632)
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### GGA correlation
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* '''GGA\_C\_AM05''': Armiento & Mattsson 05
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* [http://dx.doi.org/10.1103/PhysRevB.72.085108 R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005)](doi: 10.1103/PhysRevB.72.085108)
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* [http://dx.doi.org/10.1063/1.2835596 A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008)](doi: 10.1063/1.2835596)
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* [R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005)](https://doi.org/10.1103/PhysRevB.72.085108) (doi: 10.1103/PhysRevB.72.085108)
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* [A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J. M. Wills, and T. R. Mattsson, J. Chem. Phys. 128, 084714 (2008)](https://doi.org/10.1063/1.2835596) (doi: 10.1063/1.2835596)
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* '''GGA\_C\_APBE''': mu fixed from the semiclassical neutral atom
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* [http://dx.doi.org/10.1103/PhysRevLett.106.186406 L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](doi: 10.1103/PhysRevLett.106.186406)
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* [L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](https://doi.org/10.1103/PhysRevLett.106.186406) (doi: 10.1103/PhysRevLett.106.186406)
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* '''GGA\_C\_BGCP''': Burke, Cancio, Gould, and Pittalis
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* K. Burke, A. Cancio, T. Gould, and S. Pittalis, ArXiv e-prints (2014), arXiv:1409.4834 [cond-mat.mtrl-sci]
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* '''GGA\_C\_FT97''': Filatov & Thiel correlation
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* [http://dx.doi.org/10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-%23 M. Filatov and W. Thiel, Int. J. Quantum Chem. 62, 603 (1997)](doi: 10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-%23)
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* [http://dx.doi.org/10.1080/002689797170950 M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)](doi: 10.1080/002689797170950)
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* [M. Filatov and W. Thiel, Int. J. Quantum Chem. 62, 603 (1997)](https://doi.org/10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-%23) (doi: 10.1002/(SICI)1097-461X(1997)62:6<603::AID-QUA4>3.0.CO;2-%23)
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* [M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)](https://doi.org/10.1080/002689797170950) (doi: 10.1080/002689797170950)
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* '''GGA\_C\_LM''': Langreth & Mehl
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* [http://dx.doi.org/10.1103/PhysRevLett.47.446 D. C. Langreth and M. J. Mehl, Phys. Rev. Lett. 47, 446 (1981)](doi: 10.1103/PhysRevLett.47.446)
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* [http://dx.doi.org/10.1088/0031-8949/32/4/024 C. D. Hu and D. C. Langreth, Phys. Scr. 32, 391 (1985)](doi: 10.1088/0031-8949/32/4/024)
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* [D. C. Langreth and M. J. Mehl, Phys. Rev. Lett. 47, 446 (1981)](https://doi.org/10.1103/PhysRevLett.47.446) (doi: 10.1103/PhysRevLett.47.446)
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* [C. D. Hu and D. C. Langreth, Phys. Scr. 32, 391 (1985)](https://doi.org/10.1088/0031-8949/32/4/024) (doi: 10.1088/0031-8949/32/4/024)
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* '''GGA\_C\_LYP''': Lee, Yang & Parr
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* [http://dx.doi.org/10.1103/PhysRevB.37.785 C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988)](doi: 10.1103/PhysRevB.37.785)
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* [http://dx.doi.org/10.1016/0009-2614(89)87234-3 B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989)](doi: 10.1016/0009-2614(89)87234-3)
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* [C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988)](https://doi.org/10.1103/PhysRevB.37.785) (doi: 10.1103/PhysRevB.37.785)
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* [B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989)](https://doi.org/10.1016/0009-2614(89)87234-3) (doi: 10.1016/0009-2614(89)87234-3)
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* '''GGA\_C\_N12''': Minnesota N12 functional
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* [http://dx.doi.org/10.1021/ct3002656 R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012)](doi: 10.1021/ct3002656)
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* [R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012)](https://doi.org/10.1021/ct3002656) (doi: 10.1021/ct3002656)
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* '''GGA\_C\_N12\_SX''': Minnesota N12-SX functional
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* [http://dx.doi.org/10.1039/C2CP42576A R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](doi: 10.1039/C2CP42576A)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](https://doi.org/10.1039/C2CP42576A) (doi: 10.1039/C2CP42576A)
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* '''GGA\_C\_OP\_B88''': one-parameter progressive functional (B88 version)
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* [http://dx.doi.org/10.1063/1.479012 T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](doi: 10.1063/1.479012)
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* [T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](https://doi.org/10.1063/1.479012) (doi: 10.1063/1.479012)
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* '''GGA\_C\_OP\_G96''': one-parameter progressive functional (G96 version)
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* [http://dx.doi.org/10.1063/1.479012 T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](doi: 10.1063/1.479012)
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* [T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](https://doi.org/10.1063/1.479012) (doi: 10.1063/1.479012)
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* '''GGA\_C\_OP\_PBE''': one-parameter progressive functional (PBE version)
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* [http://dx.doi.org/10.1063/1.479012 T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](doi: 10.1063/1.479012)
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* [T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](https://doi.org/10.1063/1.479012) (doi: 10.1063/1.479012)
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* '''GGA\_C\_OP\_XALPHA''': one-parameter progressive functional (Xalpha version)
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* [http://dx.doi.org/10.1063/1.479012 T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](doi: 10.1063/1.479012)
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* [T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999)](https://doi.org/10.1063/1.479012) (doi: 10.1063/1.479012)
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* '''GGA\_C\_OPTC''': Optimized correlation functional of Cohen and Handy
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* [http://dx.doi.org/10.1080/00268970010023435 A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001)](doi: 10.1080/00268970010023435)
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* [A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001)](https://doi.org/10.1080/00268970010023435) (doi: 10.1080/00268970010023435)
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* '''GGA\_C\_P86''': Perdew 86
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* [http://dx.doi.org/10.1103/PhysRevB.33.8822 J. P. Perdew, Phys. Rev. B 33, 8822 (1986)](doi: 10.1103/PhysRevB.33.8822)
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* [J. P. Perdew, Phys. Rev. B 33, 8822 (1986)](https://doi.org/10.1103/PhysRevB.33.8822) (doi: 10.1103/PhysRevB.33.8822)
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* '''GGA\_C\_PBE''': Perdew, Burke & Ernzerhof
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* [http://dx.doi.org/10.1103/PhysRevLett.77.3865 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)](doi: 10.1103/PhysRevLett.77.3865)
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* [http://dx.doi.org/10.1103/PhysRevLett.78.1396 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)](doi: 10.1103/PhysRevLett.78.1396)
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* [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)](https://doi.org/10.1103/PhysRevLett.77.3865) (doi: 10.1103/PhysRevLett.77.3865)
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* [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)](https://doi.org/10.1103/PhysRevLett.78.1396) (doi: 10.1103/PhysRevLett.78.1396)
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* '''GGA\_C\_PBE\_JRGX''': Reparametrized PBE by Pedroza, Silva & Capelle
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* [http://dx.doi.org/10.1103/PhysRevB.79.201106 L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009)](doi: 10.1103/PhysRevB.79.201106)
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* [L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009)](https://doi.org/10.1103/PhysRevB.79.201106) (doi: 10.1103/PhysRevB.79.201106)
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* '''GGA\_C\_PBE\_SOL''': Perdew, Burke & Ernzerhof SOL
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* [http://dx.doi.org/10.1103/PhysRevLett.100.136406 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008)](doi: 10.1103/PhysRevLett.100.136406)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008)](https://doi.org/10.1103/PhysRevLett.100.136406) (doi: 10.1103/PhysRevLett.100.136406)
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* '''GGA\_C\_PBEINT''': PBE for hybrid interfaces
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* [http://dx.doi.org/10.1103/PhysRevB.82.113104 E. Fabiano, L. A. Constantin, and F. D. Sala, Phys. Rev. B 82, 113104 (2010)](doi: 10.1103/PhysRevB.82.113104)
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* [E. Fabiano, L. A. Constantin, and F. D. Sala, Phys. Rev. B 82, 113104 (2010)](https://doi.org/10.1103/PhysRevB.82.113104) (doi: 10.1103/PhysRevB.82.113104)
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* '''GGA\_C\_PBELOC''': Semilocal dynamical correlation
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* [http://dx.doi.org/10.1103/PhysRevB.86.035130 L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 86, 035130 (2012)](doi: 10.1103/PhysRevB.86.035130)
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* [L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 86, 035130 (2012)](https://doi.org/10.1103/PhysRevB.86.035130) (doi: 10.1103/PhysRevB.86.035130)
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* '''GGA\_C\_PW91''': Perdew & Wang 91
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* J. P. Perdew, in Proceedings of the 75. WE-Heraeus-Seminar and 21st Annual International Symposium on Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991) p. 11
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* [http://dx.doi.org/10.1103/PhysRevB.46.6671 J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)](doi: 10.1103/PhysRevB.46.6671)
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* [http://dx.doi.org/10.1103/PhysRevB.48.4978.2 J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993)](doi: 10.1103/PhysRevB.48.4978.2)
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* [J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)](https://doi.org/10.1103/PhysRevB.46.6671) (doi: 10.1103/PhysRevB.46.6671)
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* [J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 48, 4978 (1993)](https://doi.org/10.1103/PhysRevB.48.4978.2) (doi: 10.1103/PhysRevB.48.4978.2)
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* '''GGA\_C\_Q2D''': Chiodo et al
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* [http://dx.doi.org/10.1103/PhysRevLett.108.126402 L. Chiodo, L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. Lett. 108, 126402 (2012)](doi: 10.1103/PhysRevLett.108.126402)
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* [L. Chiodo, L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. Lett. 108, 126402 (2012)](https://doi.org/10.1103/PhysRevLett.108.126402) (doi: 10.1103/PhysRevLett.108.126402)
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* '''GGA\_C\_REVTCA''': Tognetti, Cortona, Adamo (revised)
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* [http://dx.doi.org/10.1016/j.cplett.2008.06.032 V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008)](doi: 10.1016/j.cplett.2008.06.032)
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* [V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008)](https://doi.org/10.1016/j.cplett.2008.06.032) (doi: 10.1016/j.cplett.2008.06.032)
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* '''GGA\_C\_RGE2''': Regularized PBE
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* [http://dx.doi.org/10.1021/ct8005369 A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009)](doi: 10.1021/ct8005369)
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* [A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009)](https://doi.org/10.1021/ct8005369) (doi: 10.1021/ct8005369)
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* '''GGA\_C\_SOGGA11''': Second-order generalized gradient approximation 2011
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* [http://dx.doi.org/10.1021/jz200616w R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011)](doi: 10.1021/jz200616w)
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* [R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011)](https://doi.org/10.1021/jz200616w) (doi: 10.1021/jz200616w)
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* '''GGA\_C\_SOGGA11\_X''': To be used with HYB\_GGA\_X\_SOGGA11\_X
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* [http://dx.doi.org/10.1063/1.3663871 R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011)](doi: 10.1063/1.3663871)
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* [R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011)](https://doi.org/10.1063/1.3663871) (doi: 10.1063/1.3663871)
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* '''GGA\_C\_SPBE''': PBE correlation to be used with the SSB exchange
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* [http://dx.doi.org/10.1063/1.3213193 M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)](doi: 10.1063/1.3213193)
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* [M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)](https://doi.org/10.1063/1.3213193) (doi: 10.1063/1.3213193)
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* '''GGA\_C\_TCA''': Tognetti, Cortona, Adamo
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* [http://dx.doi.org/10.1063/1.2816137 V. Tognetti, P. Cortona, and C. Adamo, J. Chem. Phys. 128, 034101 (2008)](doi: 10.1063/1.2816137)
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* [V. Tognetti, P. Cortona, and C. Adamo, J. Chem. Phys. 128, 034101 (2008)](https://doi.org/10.1063/1.2816137) (doi: 10.1063/1.2816137)
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* '''GGA\_C\_VPBE''': variant PBE
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* [http://dx.doi.org/10.1103/PhysRevLett.103.026403 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009)](doi: 10.1103/PhysRevLett.103.026403)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009)](https://doi.org/10.1103/PhysRevLett.103.026403) (doi: 10.1103/PhysRevLett.103.026403)
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* '''GGA\_C\_WI''': Wilson & Ivanov
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* [http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X L. C. Wilson and S. Ivanov, Int. J. Quantum Chem. 69, 523 (1998)](doi: 10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X)
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* [L. C. Wilson and S. Ivanov, Int. J. Quantum Chem. 69, 523 (1998)](https://doi.org/10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X) (doi: 10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X)
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* '''GGA\_C\_WI0''': Wilson & Ivanov initial version
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* [http://dx.doi.org/10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X L. C. Wilson and S. Ivanov, Int. J. Quantum Chem. 69, 523 (1998)](doi: 10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X)
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* [L. C. Wilson and S. Ivanov, Int. J. Quantum Chem. 69, 523 (1998)](https://doi.org/10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X) (doi: 10.1002/(SICI)1097-461X(1998)69:4<523::AID-QUA9>3.0.CO;2-X)
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* '''GGA\_C\_WL''': Wilson & Levy
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* [http://dx.doi.org/10.1103/PhysRevB.41.12930 L. C. Wilson and M. Levy, Phys. Rev. B 41, 12930 (1990)](doi: 10.1103/PhysRevB.41.12930)
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* [L. C. Wilson and M. Levy, Phys. Rev. B 41, 12930 (1990)](https://doi.org/10.1103/PhysRevB.41.12930) (doi: 10.1103/PhysRevB.41.12930)
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* '''GGA\_C\_XPBE''': Extended PBE by Xu & Goddard III
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* [http://dx.doi.org/10.1063/1.1771632 X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004)](doi: 10.1063/1.1771632)
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* [X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004)](https://doi.org/10.1063/1.1771632) (doi: 10.1063/1.1771632)
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* '''GGA\_C\_ZPBEINT''': spin-dependent gradient correction to PBEint
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* [http://dx.doi.org/10.1103/PhysRevB.84.233103 L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 84, 233103 (2011)](doi: 10.1103/PhysRevB.84.233103)
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* [L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 84, 233103 (2011)](https://doi.org/10.1103/PhysRevB.84.233103) (doi: 10.1103/PhysRevB.84.233103)
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* '''GGA\_C\_ZPBESOL''': spin-dependent gradient correction to PBEsol
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* [http://dx.doi.org/10.1103/PhysRevB.84.233103 L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 84, 233103 (2011)](doi: 10.1103/PhysRevB.84.233103)
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* [L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 84, 233103 (2011)](https://doi.org/10.1103/PhysRevB.84.233103) (doi: 10.1103/PhysRevB.84.233103)
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### GGA exchange-correlation
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* '''GGA\_C\_GAM''': GAM functional from Minnesota
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* [http://dx.doi.org/10.1039/C5CP01425E H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015)](doi: 10.1039/C5CP01425E)
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* [H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015)](https://doi.org/10.1039/C5CP01425E) (doi: 10.1039/C5CP01425E)
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* '''GGA\_XC\_B97''': Becke 97
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* [http://dx.doi.org/10.1063/1.475007 A. D. Becke, J. Chem. Phys. 107, 8554 (1997)](doi: 10.1063/1.475007)
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* [A. D. Becke, J. Chem. Phys. 107, 8554 (1997)](https://doi.org/10.1063/1.475007) (doi: 10.1063/1.475007)
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* '''GGA\_XC\_B97\_1''': Becke 97-1
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* [http://dx.doi.org/10.1063/1.477267 F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](doi: 10.1063/1.477267)
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* [F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](https://doi.org/10.1063/1.477267) (doi: 10.1063/1.477267)
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* '''GGA\_XC\_B97\_2''': Becke 97-2
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* [http://dx.doi.org/10.1063/1.1412605 P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001)](doi: 10.1063/1.1412605)
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* [P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001)](https://doi.org/10.1063/1.1412605) (doi: 10.1063/1.1412605)
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* '''GGA\_XC\_B97\_3''': Becke 97-3
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* [http://dx.doi.org/10.1063/1.2061227 T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005)](doi: 10.1063/1.2061227)
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* [T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005)](https://doi.org/10.1063/1.2061227) (doi: 10.1063/1.2061227)
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* '''GGA\_XC\_B97\_D''': Becke 97-D
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* [http://dx.doi.org/10.1002/jcc.20495 S. Grimme, J. Comput. Chem. 27, 1787 (2006)](doi: 10.1002/jcc.20495)
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* [S. Grimme, J. Comput. Chem. 27, 1787 (2006)](https://doi.org/10.1002/jcc.20495) (doi: 10.1002/jcc.20495)
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* '''GGA\_XC\_B97\_GGA1''': Becke 97 GGA-1
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* [http://dx.doi.org/10.1016/S0009-2614(99)01273-7 A. J. Cohen and N. C. Handy, Chem. Phys. Lett. 316, 160 (2000)](doi: 10.1016/S0009-2614(99)01273-7)
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* [A. J. Cohen and N. C. Handy, Chem. Phys. Lett. 316, 160 (2000)](https://doi.org/10.1016/S0009-2614(99)01273-7) (doi: 10.1016/S0009-2614(99)01273-7)
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* '''GGA\_XC\_B97\_K''': Boese-Martin for Kinetics
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* [http://dx.doi.org/10.1063/1.1774975 A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004)](doi: 10.1063/1.1774975)
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* [A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004)](https://doi.org/10.1063/1.1774975) (doi: 10.1063/1.1774975)
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* '''GGA\_XC\_EDF1''': EDF1
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* [http://dx.doi.org/10.1016/S0009-2614(97)01282-7 R. D. Adamson, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 284, 6 (1998)](doi: 10.1016/S0009-2614(97)01282-7)
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* [R. D. Adamson, P. M. W. Gill, and J. A. Pople, Chem. Phys. Lett. 284, 6 (1998)](https://doi.org/10.1016/S0009-2614(97)01282-7) (doi: 10.1016/S0009-2614(97)01282-7)
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* '''GGA\_XC\_HCTH\_120''': HCTH/120
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* [http://dx.doi.org/10.1063/1.480732 A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000)](doi: 10.1063/1.480732)
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* [A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000)](https://doi.org/10.1063/1.480732) (doi: 10.1063/1.480732)
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* '''GGA\_XC\_HCTH\_147''': HCTH/147
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* [http://dx.doi.org/10.1063/1.480732 A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000)](doi: 10.1063/1.480732)
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* [A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000)](https://doi.org/10.1063/1.480732) (doi: 10.1063/1.480732)
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* '''GGA\_XC\_HCTH\_407''': HCTH/407
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* [http://dx.doi.org/10.1063/1.1347371 A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001)](doi: 10.1063/1.1347371)
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* [A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001)](https://doi.org/10.1063/1.1347371) (doi: 10.1063/1.1347371)
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* '''GGA\_XC\_HCTH\_407P''': HCTH/407+
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* [http://dx.doi.org/10.1063/1.1599338 A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx, J. Chem. Phys. 119, 5965 (2003)](doi: 10.1063/1.1599338)
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* [A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx, J. Chem. Phys. 119, 5965 (2003)](https://doi.org/10.1063/1.1599338) (doi: 10.1063/1.1599338)
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* '''GGA\_XC\_HCTH\_93''': HCTH/93
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* [http://dx.doi.org/10.1063/1.477267 F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](doi: 10.1063/1.477267)
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* [F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](https://doi.org/10.1063/1.477267) (doi: 10.1063/1.477267)
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* '''GGA\_XC\_HCTH\_A''': HCTH-A
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* [http://dx.doi.org/10.1063/1.477267 F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](doi: 10.1063/1.477267)
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* [F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](https://doi.org/10.1063/1.477267) (doi: 10.1063/1.477267)
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* '''GGA\_XC\_HCTH\_P14''': HCTH p=1/4
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* [http://dx.doi.org/10.1063/1.1342776 G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001)](doi: 10.1063/1.1342776)
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* [G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001)](https://doi.org/10.1063/1.1342776) (doi: 10.1063/1.1342776)
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* '''GGA\_XC\_HCTH\_P76''': HCTH p=7/6
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* [http://dx.doi.org/10.1063/1.1342776 G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001)](doi: 10.1063/1.1342776)
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* [G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001)](https://doi.org/10.1063/1.1342776) (doi: 10.1063/1.1342776)
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* '''GGA\_XC\_KT2''': Keal and Tozer, version 2
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* [http://dx.doi.org/10.1063/1.1590634 T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003)](doi: 10.1063/1.1590634)
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* [T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003)](https://doi.org/10.1063/1.1590634) (doi: 10.1063/1.1590634)
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* '''GGA\_XC\_MOHLYP''': Functional for organometallic chemistry
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* [http://dx.doi.org/10.1021/jp0539223 N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005)](doi: 10.1021/jp0539223)
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* [N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005)](https://doi.org/10.1021/jp0539223) (doi: 10.1021/jp0539223)
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* '''GGA\_XC\_MOHLYP2''': Functional for barrier heights
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* [http://dx.doi.org/10.1021/ct800568m J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009)](doi: 10.1021/ct800568m)
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* [J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009)](https://doi.org/10.1021/ct800568m) (doi: 10.1021/ct800568m)
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* '''GGA\_XC\_MPWLYP1W''': mPWLYP1w
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* [http://dx.doi.org/10.1021/jp052436c E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](doi: 10.1021/jp052436c)
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* [E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](https://doi.org/10.1021/jp052436c) (doi: 10.1021/jp052436c)
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* '''GGA\_XC\_OBLYP\_D''': oBLYP-D functional of Goerigk and Grimme
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* [http://dx.doi.org/10.1021/ct900489g L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](doi: 10.1021/ct900489g)
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* [L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](https://doi.org/10.1021/ct900489g) (doi: 10.1021/ct900489g)
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* '''GGA\_XC\_OPBE\_D''': oBLYP-D functional of Goerigk and Grimme
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* [http://dx.doi.org/10.1021/ct900489g L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](doi: 10.1021/ct900489g)
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* [L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](https://doi.org/10.1021/ct900489g) (doi: 10.1021/ct900489g)
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* '''GGA\_XC\_OPWLYP\_D''': oPWLYP-D functional of Goerigk and Grimme
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* [http://dx.doi.org/10.1021/ct900489g L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](doi: 10.1021/ct900489g)
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* [L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](https://doi.org/10.1021/ct900489g) (doi: 10.1021/ct900489g)
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* '''GGA\_XC\_PBE1W''': PBE1W
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* [http://dx.doi.org/10.1021/jp052436c E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](doi: 10.1021/jp052436c)
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* [E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](https://doi.org/10.1021/jp052436c) (doi: 10.1021/jp052436c)
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* '''GGA\_XC\_PBELYP1W''': PBELYP1W
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* [http://dx.doi.org/10.1021/jp052436c E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](doi: 10.1021/jp052436c)
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* [E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](https://doi.org/10.1021/jp052436c) (doi: 10.1021/jp052436c)
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* '''GGA\_XC\_SB98\_1A''': SB98 (1a)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''GGA\_XC\_SB98\_1B''': SB98 (1b)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''GGA\_XC\_SB98\_1C''': SB98 (1c)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''GGA\_XC\_SB98\_2A''': SB98 (2a)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''GGA\_XC\_SB98\_2B''': SB98 (2b)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''GGA\_XC\_SB98\_2C''': SB98 (2c)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''GGA\_XC\_TH1''': Tozer and Handy v. 1
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* [http://dx.doi.org/10.1063/1.475638 D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998)](doi: 10.1063/1.475638)
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* [D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998)](https://doi.org/10.1063/1.475638) (doi: 10.1063/1.475638)
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* '''GGA\_XC\_TH2''': Tozer and Handy v. 2
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* [http://dx.doi.org/10.1021/jp980259s D. J. Tozer and N. C. Handy, J. Phys. Chem. A 102, 3162 (1998)](doi: 10.1021/jp980259s)
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* [D. J. Tozer and N. C. Handy, J. Phys. Chem. A 102, 3162 (1998)](https://doi.org/10.1021/jp980259s) (doi: 10.1021/jp980259s)
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* '''GGA\_XC\_TH3''': Tozer and Handy v. 3
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* [http://dx.doi.org/10.1080/002689798167863 N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998)](doi: 10.1080/002689798167863)
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* [N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998)](https://doi.org/10.1080/002689798167863) (doi: 10.1080/002689798167863)
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* '''GGA\_XC\_TH4''': Tozer and Handy v. 4
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* [http://dx.doi.org/10.1080/002689798167863 N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998)](doi: 10.1080/002689798167863)
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* [N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998)](https://doi.org/10.1080/002689798167863) (doi: 10.1080/002689798167863)
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* '''GGA\_XC\_TH\_FC''': Tozer and Handy v. FC
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* [http://dx.doi.org/10.1016/S0009-2614(97)00586-1 D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](doi: 10.1016/S0009-2614(97)00586-1)
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* [D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](https://doi.org/10.1016/S0009-2614(97)00586-1) (doi: 10.1016/S0009-2614(97)00586-1)
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* '''GGA\_XC\_TH\_FCFO''': Tozer and Handy v. FCFO
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* [http://dx.doi.org/10.1016/S0009-2614(97)00586-1 D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](doi: 10.1016/S0009-2614(97)00586-1)
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* [D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](https://doi.org/10.1016/S0009-2614(97)00586-1) (doi: 10.1016/S0009-2614(97)00586-1)
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* '''GGA\_XC\_TH\_FCO''': Tozer and Handy v. FCO
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* [http://dx.doi.org/10.1016/S0009-2614(97)00586-1 D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](doi: 10.1016/S0009-2614(97)00586-1)
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* [D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](https://doi.org/10.1016/S0009-2614(97)00586-1) (doi: 10.1016/S0009-2614(97)00586-1)
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* '''GGA\_XC\_TH\_FL''': Tozer and Handy v. FL
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* [http://dx.doi.org/10.1016/S0009-2614(97)00586-1 D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](doi: 10.1016/S0009-2614(97)00586-1)
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* [D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997)](https://doi.org/10.1016/S0009-2614(97)00586-1) (doi: 10.1016/S0009-2614(97)00586-1)
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* '''GGA\_XC\_VV10''': Vydrov and Van Voorhis
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* [http://dx.doi.org/10.1063/1.3521275 O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010)](doi: 10.1063/1.3521275)
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* [O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010)](https://doi.org/10.1063/1.3521275) (doi: 10.1063/1.3521275)
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* '''GGA\_XC\_WB97''': wB97 worker function
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* [http://dx.doi.org/10.1063/1.2834918 J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](doi: 10.1063/1.2834918)
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* [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](https://doi.org/10.1063/1.2834918) (doi: 10.1063/1.2834918)
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* '''GGA\_XC\_WB97X''': wB97X worker function
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* [http://dx.doi.org/10.1063/1.2834918 J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](doi: 10.1063/1.2834918)
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* [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](https://doi.org/10.1063/1.2834918) (doi: 10.1063/1.2834918)
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* '''GGA\_XC\_WB97X\_D''': wB97D worker function
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* [http://dx.doi.org/10.1039/B810189B J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008)](doi: 10.1039/B810189B)
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* [J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008)](https://doi.org/10.1039/B810189B) (doi: 10.1039/B810189B)
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* '''GGA\_XC\_WB97X\_V''': wB97X worker function
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* [http://dx.doi.org/10.1039/C3CP54374A N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014)](doi: 10.1039/C3CP54374A)
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* [N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014)](https://doi.org/10.1039/C3CP54374A) (doi: 10.1039/C3CP54374A)
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* '''GGA\_XC\_XLYP''': XLYP
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* [http://dx.doi.org/10.1073/pnas.0308730100 X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004)](doi: 10.1073/pnas.0308730100)
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* [X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004)](https://doi.org/10.1073/pnas.0308730100) (doi: 10.1073/pnas.0308730100)
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### GGA kinetic
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* '''GGA\_K\_ABSP1''': gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
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* [http://dx.doi.org/10.1073/pnas.77.12.6978 P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980)](doi: 10.1073/pnas.77.12.6978)
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* [P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980)](https://doi.org/10.1073/pnas.77.12.6978) (doi: 10.1073/pnas.77.12.6978)
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* '''GGA\_K\_ABSP2''': gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
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* [http://dx.doi.org/10.1073/pnas.77.12.6978 P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980)](doi: 10.1073/pnas.77.12.6978)
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* [P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. U. S. A. 77, 6978 (1980)](https://doi.org/10.1073/pnas.77.12.6978) (doi: 10.1073/pnas.77.12.6978)
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* '''GGA\_K\_APBE''': mu fixed from the semiclassical neutral atom
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* [http://dx.doi.org/10.1103/PhysRevLett.106.186406 L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](doi: 10.1103/PhysRevLett.106.186406)
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* [L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](https://doi.org/10.1103/PhysRevLett.106.186406) (doi: 10.1103/PhysRevLett.106.186406)
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* '''GGA\_K\_APBEINT''': interpolated version of APBE
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* [http://dx.doi.org/10.1021/ct200382w S. Laricchia, E. Fabiano, L. A. Constantin, and F. D. Sala, J. Chem. Theory Comput. 7, 2439 (2011)](doi: 10.1021/ct200382w)
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* [S. Laricchia, E. Fabiano, L. A. Constantin, and F. D. Sala, J. Chem. Theory Comput. 7, 2439 (2011)](https://doi.org/10.1021/ct200382w) (doi: 10.1021/ct200382w)
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* '''GGA\_K\_BALTIN''': TF-lambda-vW form by Baltin (l = 5/9)
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* R. Baltin, Z. Naturforsch. A 27, 1176 (1972)
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* '''GGA\_K\_DK''': DePristo and Kress
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* [http://dx.doi.org/10.1103/PhysRevA.35.438 A. E. DePristo and J. D. Kress, Phys. Rev. A 35, 438 (1987)](doi: 10.1103/PhysRevA.35.438)
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* [A. E. DePristo and J. D. Kress, Phys. Rev. A 35, 438 (1987)](https://doi.org/10.1103/PhysRevA.35.438) (doi: 10.1103/PhysRevA.35.438)
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* '''GGA\_K\_ERNZERHOF''': Ernzerhof
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* [http://dx.doi.org/10.1016/S0166-1280(99)00414-5 M. Ernzerhof, J. Mol. Struct.: THEOCHEM 501--502, 59 (2000)](doi: 10.1016/S0166-1280(99)00414-5)
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* [M. Ernzerhof, J. Mol. Struct.: THEOCHEM 501--502, 59 (2000)](https://doi.org/10.1016/S0166-1280(99)00414-5) (doi: 10.1016/S0166-1280(99)00414-5)
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* '''GGA\_K\_FR\_B88''': Fuentealba & Reyes (B88 version)
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* [http://dx.doi.org/10.1016/0009-2614(94)01321-L P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995)](doi: 10.1016/0009-2614(94)01321-L)
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* [P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995)](https://doi.org/10.1016/0009-2614(94)01321-L) (doi: 10.1016/0009-2614(94)01321-L)
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* '''GGA\_K\_FR\_PW86''': Fuentealba & Reyes (PW86 version)
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* [http://dx.doi.org/10.1016/0009-2614(94)01321-L P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995)](doi: 10.1016/0009-2614(94)01321-L)
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* [P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995)](https://doi.org/10.1016/0009-2614(94)01321-L) (doi: 10.1016/0009-2614(94)01321-L)
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* '''GGA\_K\_GE2''': Second-order gradient expansion of the kinetic energy density
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* A. S. Kompaneets and E. S. Pavlovskii, Zh. Eksp. Teor. Fiz. 31, 427 (1956), [J. Exp. Theor. Phys. 4, 328 (1957)]
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* D. A. Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957), [J. Exp. Theor. Phys. 5, 64 (1957)]
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* '''GGA\_K\_GOLDEN''': TF-lambda-vW form by Golden (l = 13/45)
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* [http://dx.doi.org/10.1103/PhysRev.105.604 S. Golden, Phys. Rev. 105, 604 (1957)](doi: 10.1103/PhysRev.105.604)
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* [S. Golden, Phys. Rev. 105, 604 (1957)](https://doi.org/10.1103/PhysRev.105.604) (doi: 10.1103/PhysRev.105.604)
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* '''GGA\_K\_GP85''': gamma-TFvW form by Ghosh and Parr
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* [http://dx.doi.org/10.1063/1.448229 S. K. Ghosh and R. G. Parr, J. Chem. Phys. 82, 3307 (1985)](doi: 10.1063/1.448229)
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* [S. K. Ghosh and R. G. Parr, J. Chem. Phys. 82, 3307 (1985)](https://doi.org/10.1063/1.448229) (doi: 10.1063/1.448229)
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* '''GGA\_K\_GR''': gamma-TFvW form by Gazquez and Robles
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* [http://dx.doi.org/10.1063/1.443107 J. L. G\'azquez and J. Robles, J. Chem. Phys. 76, 1467 (1982)](doi: 10.1063/1.443107)
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* [J. L. G\'azquez and J. Robles, J. Chem. Phys. 76, 1467 (1982)](https://doi.org/10.1063/1.443107) (doi: 10.1063/1.443107)
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* '''GGA\_K\_LC94''': Lembarki & Chermette
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* [http://dx.doi.org/10.1103/PhysRevA.50.5328 A. Lembarki and H. Chermette, Phys. Rev. A 50, 5328 (1994)](doi: 10.1103/PhysRevA.50.5328)
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* [A. Lembarki and H. Chermette, Phys. Rev. A 50, 5328 (1994)](https://doi.org/10.1103/PhysRevA.50.5328) (doi: 10.1103/PhysRevA.50.5328)
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* '''GGA\_K\_LIEB''': TF-lambda-vW form by Lieb (l = 0.185909191)
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* [http://dx.doi.org/10.1103/RevModPhys.53.603 E. H. Lieb, Rev. Mod. Phys. 53, 603 (1981)](doi: 10.1103/RevModPhys.53.603)
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* [E. H. Lieb, Rev. Mod. Phys. 53, 603 (1981)](https://doi.org/10.1103/RevModPhys.53.603) (doi: 10.1103/RevModPhys.53.603)
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* '''GGA\_K\_LLP''': Becke 88
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* [http://dx.doi.org/10.1103/PhysRevA.44.768 H. Lee, C. Lee, and R. G. Parr, Phys. Rev. A 44, 768 (1991)](doi: 10.1103/PhysRevA.44.768)
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* [H. Lee, C. Lee, and R. G. Parr, Phys. Rev. A 44, 768 (1991)](https://doi.org/10.1103/PhysRevA.44.768) (doi: 10.1103/PhysRevA.44.768)
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* '''GGA\_K\_LUDENA''': gamma-TFvW form by Ludena
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* E. V. Ludeña, in Cond. Matt. Theor., Vol. 1, edited by F. B. Malik (Plenum, New York, 1986) p. 183
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* '''GGA\_K\_MEYER''': Meyer, Wang, and Young
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* A. Meyer, G. C. Wang, and W. H. Young, Z. Naturforsch. A 31, 898 (1976)
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* '''GGA\_K\_OL1''': Ou-Yang and Levy v.1
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* [http://dx.doi.org/10.1002/qua.560400309 H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991)](doi: 10.1002/qua.560400309)
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* [H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991)](https://doi.org/10.1002/qua.560400309) (doi: 10.1002/qua.560400309)
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* '''GGA\_K\_OL2''': Ou-Yang and Levy v.2
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* [http://dx.doi.org/10.1002/qua.560400309 H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991)](doi: 10.1002/qua.560400309)
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* [H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991)](https://doi.org/10.1002/qua.560400309) (doi: 10.1002/qua.560400309)
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* '''GGA\_K\_PEARSON''': Pearson 1992
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* [http://dx.doi.org/10.1063/1.466274 D. J. Lacks and R. G. Gordon, J. Chem. Phys. 100, 4446 (1994)](doi: 10.1063/1.466274)
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* [http://dx.doi.org/10.1063/1.448516 E. W. Pearson and R. G. Gordon, J. Chem. Phys. 82, 881 (1985)](doi: 10.1063/1.448516)
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* [D. J. Lacks and R. G. Gordon, J. Chem. Phys. 100, 4446 (1994)](https://doi.org/10.1063/1.466274) (doi: 10.1063/1.466274)
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* [E. W. Pearson and R. G. Gordon, J. Chem. Phys. 82, 881 (1985)](https://doi.org/10.1063/1.448516) (doi: 10.1063/1.448516)
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* E. W. Pearson, Theory and application of the electron gas model, Ph.D. thesis, Harvard University (1983)
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* '''GGA\_K\_PERDEW''': Perdew
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* [http://dx.doi.org/10.1016/0375-9601(92)91058-Y J. P. Perdew, Phys. Lett. A 165, 79 (1992)](doi: 10.1016/0375-9601(92)91058-Y)
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* [J. P. Perdew, Phys. Lett. A 165, 79 (1992)](https://doi.org/10.1016/0375-9601(92)91058-Y) (doi: 10.1016/0375-9601(92)91058-Y)
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* '''GGA\_K\_REVAPBE''': revised APBE
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* [http://dx.doi.org/10.1103/PhysRevLett.106.186406 L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](doi: 10.1103/PhysRevLett.106.186406)
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* [L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011)](https://doi.org/10.1103/PhysRevLett.106.186406) (doi: 10.1103/PhysRevLett.106.186406)
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* '''GGA\_K\_REVAPBEINT''': interpolated version of revAPBE
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* [http://dx.doi.org/10.1021/ct200382w S. Laricchia, E. Fabiano, L. A. Constantin, and F. D. Sala, J. Chem. Theory Comput. 7, 2439 (2011)](doi: 10.1021/ct200382w)
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* [S. Laricchia, E. Fabiano, L. A. Constantin, and F. D. Sala, J. Chem. Theory Comput. 7, 2439 (2011)](https://doi.org/10.1021/ct200382w) (doi: 10.1021/ct200382w)
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* '''GGA\_K\_TFVW''': Thomas-Fermi plus von Weiszaecker correction
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* [http://dx.doi.org/10.1007/BF01337700 C. F. von Weizsäcker, Z. Phys. 96, 431 (1935)](doi: 10.1007/BF01337700)
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* [C. F. von Weizsäcker, Z. Phys. 96, 431 (1935)](https://doi.org/10.1007/BF01337700) (doi: 10.1007/BF01337700)
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* '''GGA\_K\_THAKKAR''': Thakkar 1992
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* [http://dx.doi.org/10.1103/PhysRevA.46.6920 A. J. Thakkar, Phys. Rev. A 46, 6920 (1992)](doi: 10.1103/PhysRevA.46.6920)
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* [A. J. Thakkar, Phys. Rev. A 46, 6920 (1992)](https://doi.org/10.1103/PhysRevA.46.6920) (doi: 10.1103/PhysRevA.46.6920)
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* '''GGA\_K\_TW1''': Tran and Wesolowski set 1 (Table II)
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* [http://dx.doi.org/10.1002/qua.10306 F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](doi: 10.1002/qua.10306)
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* [F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](https://doi.org/10.1002/qua.10306) (doi: 10.1002/qua.10306)
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* '''GGA\_K\_TW2''': Tran and Wesolowski set 2 (Table II)
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* [http://dx.doi.org/10.1002/qua.10306 F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](doi: 10.1002/qua.10306)
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* [F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](https://doi.org/10.1002/qua.10306) (doi: 10.1002/qua.10306)
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* '''GGA\_K\_TW3''': Tran and Wesolowski set 3 (Table II)
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* [http://dx.doi.org/10.1002/qua.10306 F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](doi: 10.1002/qua.10306)
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* [F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](https://doi.org/10.1002/qua.10306) (doi: 10.1002/qua.10306)
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* '''GGA\_K\_TW4''': Tran and Wesolowski set 4 (Table II)
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* [http://dx.doi.org/10.1002/qua.10306 F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](doi: 10.1002/qua.10306)
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* [F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002)](https://doi.org/10.1002/qua.10306) (doi: 10.1002/qua.10306)
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* '''GGA\_K\_VJKS''': Vitos, Johansson, Kollar, and Skriver
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* [http://dx.doi.org/10.1103/PhysRevA.61.052511 L. Vitos, B. Johansson, J. Koll\'ar, and H. L. Skriver, Phys. Rev. A 61, 052511 (2000)](doi: 10.1103/PhysRevA.61.052511)
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* [L. Vitos, B. Johansson, J. Koll\'ar, and H. L. Skriver, Phys. Rev. A 61, 052511 (2000)](https://doi.org/10.1103/PhysRevA.61.052511) (doi: 10.1103/PhysRevA.61.052511)
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* '''GGA\_K\_VSK''': Vitos, Skriver, and Kollar
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* [http://dx.doi.org/10.1103/PhysRevB.57.12611 L. Vitos, H. L. Skriver, and J. Koll\'ar, Phys. Rev. B 57, 12611 (1998)](doi: 10.1103/PhysRevB.57.12611)
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* [L. Vitos, H. L. Skriver, and J. Koll\'ar, Phys. Rev. B 57, 12611 (1998)](https://doi.org/10.1103/PhysRevB.57.12611) (doi: 10.1103/PhysRevB.57.12611)
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* '''GGA\_K\_VW''': von Weiszaecker correction to Thomas-Fermi
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* [http://dx.doi.org/10.1007/BF01337700 C. F. von Weizsäcker, Z. Phys. 96, 431 (1935)](doi: 10.1007/BF01337700)
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* [C. F. von Weizsäcker, Z. Phys. 96, 431 (1935)](https://doi.org/10.1007/BF01337700) (doi: 10.1007/BF01337700)
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* '''GGA\_K\_YT65''': TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
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* [http://dx.doi.org/10.1143/JPSJ.20.1051 K. Yonei and Y. Tomishima, J. Phys. Soc. Jpn. 20, 1051 (1965)](doi: 10.1143/JPSJ.20.1051)
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* [K. Yonei and Y. Tomishima, J. Phys. Soc. Jpn. 20, 1051 (1965)](https://doi.org/10.1143/JPSJ.20.1051) (doi: 10.1143/JPSJ.20.1051)
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## HF functionals
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... | ... | @@ -529,312 +536,318 @@ Functional names not from LibXC are listed at the end. |
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### hybrid GGA exchange
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* '''HYB\_GGA\_X\_N12\_SX''': Worker for hyb\_gga\_x\_n12\_sx
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* [http://dx.doi.org/10.1039/C2CP42576A R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](doi: 10.1039/C2CP42576A)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](https://doi.org/10.1039/C2CP42576A) (doi: 10.1039/C2CP42576A)
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* '''HYB\_GGA\_X\_SOGGA11\_X''': Hybrid based on SOGGA11 form
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* [http://dx.doi.org/10.1063/1.3663871 R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011)](doi: 10.1063/1.3663871)
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* [R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011)](https://doi.org/10.1063/1.3663871) (doi: 10.1063/1.3663871)
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### hybrid GGA exchange-correlation
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* '''HYB\_GGA\_XC\_B1LYP''': B1LYP
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* [http://dx.doi.org/10.1016/S0009-2614(97)00651-9 C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997)](doi: 10.1016/S0009-2614(97)00651-9)
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* [C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997)](https://doi.org/10.1016/S0009-2614(97)00651-9) (doi: 10.1016/S0009-2614(97)00651-9)
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* '''HYB\_GGA\_XC\_B1PW91''': B1PW91
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* [http://dx.doi.org/10.1016/S0009-2614(97)00651-9 C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997)](doi: 10.1016/S0009-2614(97)00651-9)
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* [C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997)](https://doi.org/10.1016/S0009-2614(97)00651-9) (doi: 10.1016/S0009-2614(97)00651-9)
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* '''HYB\_GGA\_XC\_B1WC''': B1WC
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* [http://dx.doi.org/10.1103/PhysRevB.77.165107 D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and P. Ghosez, Phys. Rev. B 77, 165107 (2008)](doi: 10.1103/PhysRevB.77.165107)
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* [D. I. Bilc, R. Orlando, R. Shaltaf, G.-M. Rignanese, J. Íñiguez, and P. Ghosez, Phys. Rev. B 77, 165107 (2008)](https://doi.org/10.1103/PhysRevB.77.165107) (doi: 10.1103/PhysRevB.77.165107)
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* '''HYB\_GGA\_XC\_B3LYP''': B3LYP
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* [http://dx.doi.org/10.1021/j100096a001 P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)](doi: 10.1021/j100096a001)
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* [P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)](https://doi.org/10.1021/j100096a001) (doi: 10.1021/j100096a001)
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* '''HYB\_GGA\_XC\_B3LYP5''': B3LYP with VWN functional 5 instead of RPA
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* [http://dx.doi.org/10.1021/j100096a001 P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)](doi: 10.1021/j100096a001)
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* [P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994)](https://doi.org/10.1021/j100096a001) (doi: 10.1021/j100096a001)
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* '''HYB\_GGA\_XC\_B3LYPS''': B3LYP*
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* [http://dx.doi.org/10.1007/s00214-001-0300-3 M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc. 107, 48 (2001)](doi: 10.1007/s00214-001-0300-3)
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* [M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc. 107, 48 (2001)](https://doi.org/10.1007/s00214-001-0300-3) (doi: 10.1007/s00214-001-0300-3)
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* '''HYB\_GGA\_XC\_B3P86''': B3P86
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* Defined through Gaussian implementation
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* '''HYB\_GGA\_XC\_B3PW91''': The original (ACM, B3PW91) hybrid of Becke
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* [http://dx.doi.org/10.1063/1.464913 A. D. Becke, J. Chem. Phys. 98, 5648 (1993)](doi: 10.1063/1.464913)
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* [A. D. Becke, J. Chem. Phys. 98, 5648 (1993)](https://doi.org/10.1063/1.464913) (doi: 10.1063/1.464913)
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* '''HYB\_GGA\_XC\_B97''': Becke 97
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* [http://dx.doi.org/10.1063/1.475007 A. D. Becke, J. Chem. Phys. 107, 8554 (1997)](doi: 10.1063/1.475007)
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* [A. D. Becke, J. Chem. Phys. 107, 8554 (1997)](https://doi.org/10.1063/1.475007) (doi: 10.1063/1.475007)
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* '''HYB\_GGA\_XC\_B97\_1''': Becke 97-1
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* [http://dx.doi.org/10.1063/1.477267 F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](doi: 10.1063/1.477267)
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* [F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998)](https://doi.org/10.1063/1.477267) (doi: 10.1063/1.477267)
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* '''HYB\_GGA\_XC\_B97\_2''': Becke 97-2
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* [http://dx.doi.org/10.1063/1.1412605 P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001)](doi: 10.1063/1.1412605)
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* [P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001)](https://doi.org/10.1063/1.1412605) (doi: 10.1063/1.1412605)
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* '''HYB\_GGA\_XC\_B97\_3''': Becke 97-3
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* [http://dx.doi.org/10.1063/1.2061227 T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005)](doi: 10.1063/1.2061227)
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* [T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005)](https://doi.org/10.1063/1.2061227) (doi: 10.1063/1.2061227)
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* '''HYB\_GGA\_XC\_B97\_K''': Boese-Martin for Kinetics
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* [http://dx.doi.org/10.1063/1.1774975 A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004)](doi: 10.1063/1.1774975)
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* [A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004)](https://doi.org/10.1063/1.1774975) (doi: 10.1063/1.1774975)
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* '''HYB\_GGA\_XC\_BHANDH''': BHandH
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* [http://dx.doi.org/10.1063/1.464304 A. D. Becke, J. Chem. Phys. 98, 1372 (1993)](doi: 10.1063/1.464304)
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* [A. D. Becke, J. Chem. Phys. 98, 1372 (1993)](https://doi.org/10.1063/1.464304) (doi: 10.1063/1.464304)
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* Defined through Gaussian implementation
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* '''HYB\_GGA\_XC\_BHANDHLYP''': BHandHLYP
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* [http://dx.doi.org/10.1063/1.464304 A. D. Becke, J. Chem. Phys. 98, 1372 (1993)](doi: 10.1063/1.464304)
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* [A. D. Becke, J. Chem. Phys. 98, 1372 (1993)](https://doi.org/10.1063/1.464304) (doi: 10.1063/1.464304)
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* Defined through Gaussian implementation
|
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* '''HYB\_GGA\_XC\_CAM\_B3LYP''': CAM version of B3LYP
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* [http://dx.doi.org/10.1016/j.cplett.2004.06.011 T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004)](doi: 10.1016/j.cplett.2004.06.011)
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* [T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004)](https://doi.org/10.1016/j.cplett.2004.06.011) (doi: 10.1016/j.cplett.2004.06.011)
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* '''HYB\_GGA\_XC\_CAMY\_B3LYP''': CAMY version of B3LYP
|
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* [http://dx.doi.org/10.1021/ct300006h M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012)](doi: 10.1021/ct300006h)
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* [M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012)](https://doi.org/10.1021/ct300006h) (doi: 10.1021/ct300006h)
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* '''HYB\_GGA\_XC\_CAMY\_BLYP''': CAMY version of BLYP
|
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* [http://dx.doi.org/10.1016/j.cplett.2008.07.103 Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008)](doi: 10.1016/j.cplett.2008.07.103)
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* [Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008)](https://doi.org/10.1016/j.cplett.2008.07.103) (doi: 10.1016/j.cplett.2008.07.103)
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* '''HYB\_GGA\_XC\_EDF2''': EDF2
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* [http://dx.doi.org/10.1071/CH03263 C. Y. Lin, M. W. George, and P. M. W. Gill, Australian Journal of Chemistry 57, 365 (2004)](doi: 10.1071/CH03263)
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* [C. Y. Lin, M. W. George, and P. M. W. Gill, Australian Journal of Chemistry 57, 365 (2004)](https://doi.org/10.1071/CH03263) (doi: 10.1071/CH03263)
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* '''HYB\_GGA\_XC\_HJS\_B88''': HJS hybrid screened exchange B88 version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''HYB\_GGA\_XC\_HJS\_B97X''': HJS hybrid screened exchange B97x version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''HYB\_GGA\_XC\_HJS\_PBE''': HJS hybrid screened exchange PBE version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''HYB\_GGA\_XC\_HJS\_PBE\_SOL''': HJS hybrid screened exchange PBE\_SOL version
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* [http://dx.doi.org/10.1063/1.2921797 T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](doi: 10.1063/1.2921797)
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* [T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008)](https://doi.org/10.1063/1.2921797) (doi: 10.1063/1.2921797)
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* '''HYB\_GGA\_XC\_HPBEINT''': hPBEint
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* [http://dx.doi.org/10.1002/qua.24042 E. Fabiano, L. A. Constantin, and F. Della Sala, Int. J. Quantum Chem. 113, 673 (2013)](doi: 10.1002/qua.24042)
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* [E. Fabiano, L. A. Constantin, and F. Della Sala, Int. J. Quantum Chem. 113, 673 (2013)](https://doi.org/10.1002/qua.24042) (doi: 10.1002/qua.24042)
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* '''HYB\_GGA\_XC\_HSE03''': HSE03
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* [http://dx.doi.org/10.1063/1.1564060 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)](doi: 10.1063/1.1564060)
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* [http://dx.doi.org/10.1063/1.2204597 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)](doi: 10.1063/1.2204597)
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* [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)](https://doi.org/10.1063/1.1564060) (doi: 10.1063/1.1564060)
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* [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)](https://doi.org/10.1063/1.2204597) (doi: 10.1063/1.2204597)
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* '''HYB\_GGA\_XC\_HSE06''': HSE06
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* [http://dx.doi.org/10.1063/1.1564060 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)](doi: 10.1063/1.1564060)
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* [http://dx.doi.org/10.1063/1.2204597 J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)](doi: 10.1063/1.2204597)
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* [http://dx.doi.org/10.1063/1.2404663 A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006)](doi: 10.1063/1.2404663)
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* [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)](https://doi.org/10.1063/1.1564060) (doi: 10.1063/1.1564060)
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* [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006)](https://doi.org/10.1063/1.2204597) (doi: 10.1063/1.2204597)
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* [A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006)](https://doi.org/10.1063/1.2404663) (doi: 10.1063/1.2404663)
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* '''HYB\_GGA\_XC\_LC\_VV10''': Vydrov and Van Voorhis
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* [http://dx.doi.org/10.1063/1.3521275 O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010)](doi: 10.1063/1.3521275)
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* [O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010)](https://doi.org/10.1063/1.3521275) (doi: 10.1063/1.3521275)
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* '''HYB\_GGA\_XC\_LCY\_BLYP''': LCY version of BLYP
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* [http://dx.doi.org/10.1016/j.cplett.2008.07.103 Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008)](doi: 10.1016/j.cplett.2008.07.103)
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* [http://dx.doi.org/10.1021/ct301112m M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013)](doi: 10.1021/ct301112m)
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* [Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008)](https://doi.org/10.1016/j.cplett.2008.07.103) (doi: 10.1016/j.cplett.2008.07.103)
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* [M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013)](https://doi.org/10.1021/ct301112m) (doi: 10.1021/ct301112m)
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* '''HYB\_GGA\_XC\_LCY\_PBE''': LCY version of PBE
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* [http://dx.doi.org/10.1021/ct300006h M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012)](doi: 10.1021/ct300006h)
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* [http://dx.doi.org/10.1021/ct301112m M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013)](doi: 10.1021/ct301112m)
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* [M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012)](https://doi.org/10.1021/ct300006h) (doi: 10.1021/ct300006h)
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* [M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013)](https://doi.org/10.1021/ct301112m) (doi: 10.1021/ct301112m)
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* '''HYB\_GGA\_XC\_LRC\_WPBE''': LRC-wPBE
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* [http://dx.doi.org/10.1063/1.3073302 M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009)](doi: 10.1063/1.3073302)
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* [M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009)](https://doi.org/10.1063/1.3073302) (doi: 10.1063/1.3073302)
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* '''HYB\_GGA\_XC\_LRC\_WPBEH''': LRC-wPBEh
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* [http://dx.doi.org/10.1063/1.3073302 M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009)](doi: 10.1063/1.3073302)
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* [M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009)](https://doi.org/10.1063/1.3073302) (doi: 10.1063/1.3073302)
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* '''HYB\_GGA\_XC\_MB3LYP\_RC04''': B3LYP with RC04 LDA
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* [http://dx.doi.org/10.1016/j.cplett.2007.03.081 V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 439, 381 (2007)](doi: 10.1016/j.cplett.2007.03.081)
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* [V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 439, 381 (2007)](https://doi.org/10.1016/j.cplett.2007.03.081) (doi: 10.1016/j.cplett.2007.03.081)
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* '''HYB\_GGA\_XC\_MPW1K''': mPW1K
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* [http://dx.doi.org/10.1021/jp000497z B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000)](doi: 10.1021/jp000497z)
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* [B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000)](https://doi.org/10.1021/jp000497z) (doi: 10.1021/jp000497z)
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* '''HYB\_GGA\_XC\_MPW1PW''': mPW1PW
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* [http://dx.doi.org/10.1063/1.475428 C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998)](doi: 10.1063/1.475428)
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* [C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998)](https://doi.org/10.1063/1.475428) (doi: 10.1063/1.475428)
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* '''HYB\_GGA\_XC\_MPW3LYP''': MPW3LYP
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](https://doi.org/10.1021/jp048147q) (doi: 10.1021/jp048147q)
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* '''HYB\_GGA\_XC\_MPW3PW''': MPW3PW of Adamo & Barone
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* [http://dx.doi.org/10.1063/1.475428 C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998)](doi: 10.1063/1.475428)
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* [C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998)](https://doi.org/10.1063/1.475428) (doi: 10.1063/1.475428)
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* '''HYB\_GGA\_XC\_MPWLYP1M''': MPW with 1 par. for metals/LYP
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* [http://dx.doi.org/10.1021/jp0539223 N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005)](doi: 10.1021/jp0539223)
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* [N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005)](https://doi.org/10.1021/jp0539223) (doi: 10.1021/jp0539223)
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* '''HYB\_GGA\_XC\_O3LYP''': O3LYP
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* [http://dx.doi.org/10.1080/00268970010023435 A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001)](doi: 10.1080/00268970010023435)
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* [A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001)](https://doi.org/10.1080/00268970010023435) (doi: 10.1080/00268970010023435)
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* '''HYB\_GGA\_XC\_PBE0\_13''': PBE0-1/3
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* [http://dx.doi.org/10.1063/1.3690462 P. Cortona, J. Chem. Phys. 136, 086101 (2012)](doi: 10.1063/1.3690462)
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* [P. Cortona, J. Chem. Phys. 136, 086101 (2012)](https://doi.org/10.1063/1.3690462) (doi: 10.1063/1.3690462)
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* '''HYB\_GGA\_XC\_PBEH''': PBEH (PBE0)
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* [http://dx.doi.org/10.1063/1.478522 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999)](doi: 10.1063/1.478522)
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* [http://dx.doi.org/10.1063/1.478401 M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999)](doi: 10.1063/1.478401)
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* [C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999)](https://doi.org/10.1063/1.478522) (doi: 10.1063/1.478522)
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* [M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999)](https://doi.org/10.1063/1.478401) (doi: 10.1063/1.478401)
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* '''HYB\_GGA\_XC\_REVB3LYP''': Revised B3LYP
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* [http://dx.doi.org/10.1016/j.comptc.2013.04.009 L. Lu, H. Hu, H. Hou, and B. Wang, Comput. Theor. Chem. 1015, 64 (2013)](doi: 10.1016/j.comptc.2013.04.009)
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* [L. Lu, H. Hu, H. Hou, and B. Wang, Comput. Theor. Chem. 1015, 64 (2013)](https://doi.org/10.1016/j.comptc.2013.04.009) (doi: 10.1016/j.comptc.2013.04.009)
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* '''HYB\_GGA\_XC\_SB98\_1A''': SB98 (1a)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''HYB\_GGA\_XC\_SB98\_1B''': SB98 (1b)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''HYB\_GGA\_XC\_SB98\_1C''': SB98 (1c)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''HYB\_GGA\_XC\_SB98\_2A''': SB98 (2a)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''HYB\_GGA\_XC\_SB98\_2B''': SB98 (2b)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''HYB\_GGA\_XC\_SB98\_2C''': SB98 (2c)
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* [http://dx.doi.org/10.1063/1.476438 H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](doi: 10.1063/1.476438)
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* [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)](https://doi.org/10.1063/1.476438) (doi: 10.1063/1.476438)
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* '''HYB\_GGA\_XC\_TUNED\_CAM\_B3LYP''': CAM version of B3LYP, tuned for excitations and properties
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* [http://dx.doi.org/10.1016/j.jphotochem.2012.03.003 K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano, J. Photochem. Photobiol., A 235, 29 (2012)](doi: 10.1016/j.jphotochem.2012.03.003)
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* [K. Okuno, Y. Shigeta, R. Kishi, H. Miyasaka, and M. Nakano, J. Photochem. Photobiol., A 235, 29 (2012)](https://doi.org/10.1016/j.jphotochem.2012.03.003) (doi: 10.1016/j.jphotochem.2012.03.003)
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* '''HYB\_GGA\_XC\_WB97''': wB97 range-separated functional
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* [http://dx.doi.org/10.1063/1.2834918 J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](doi: 10.1063/1.2834918)
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* [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](https://doi.org/10.1063/1.2834918) (doi: 10.1063/1.2834918)
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* '''HYB\_GGA\_XC\_WB97X''': wB97X range-separated functional
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* [http://dx.doi.org/10.1063/1.2834918 J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](doi: 10.1063/1.2834918)
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* [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)](https://doi.org/10.1063/1.2834918) (doi: 10.1063/1.2834918)
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* '''HYB\_GGA\_XC\_WB97X\_D''': wB97X-D range-separated functional to be used with additional empirical dispersion
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* [http://dx.doi.org/10.1039/B810189B J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008)](doi: 10.1039/B810189B)
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* [J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008)](https://doi.org/10.1039/B810189B) (doi: 10.1039/B810189B)
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* '''HYB\_GGA\_XC\_WB97X\_V''': wB97X-V range-separated functional
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* [http://dx.doi.org/10.1039/C3CP54374A N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014)](doi: 10.1039/C3CP54374A)
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* [N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014)](https://doi.org/10.1039/C3CP54374A) (doi: 10.1039/C3CP54374A)
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* '''HYB\_GGA\_XC\_X3LYP''': X3LYP
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* [http://dx.doi.org/10.1073/pnas.0308730100 X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004)](doi: 10.1073/pnas.0308730100)
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* [X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004)](https://doi.org/10.1073/pnas.0308730100) (doi: 10.1073/pnas.0308730100)
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## meta-GGA functionals
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### meta-GGA exchange
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* '''MGGA\_X\_2D\_PRHG07''': Pittalis-Rasanen-Helbig-Gross 2007
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* [http://dx.doi.org/10.1103/PhysRevB.76.235314 S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007)](doi: 10.1103/PhysRevB.76.235314)
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* [S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007)](https://doi.org/10.1103/PhysRevB.76.235314) (doi: 10.1103/PhysRevB.76.235314)
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* '''MGGA\_X\_2D\_PRHG07\_PRP10''': PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
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* [http://dx.doi.org/10.1103/PhysRevB.76.235314 S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007)](doi: 10.1103/PhysRevB.76.235314)
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* [http://dx.doi.org/10.1103/PhysRevB.81.115108 S. Pittalis, E. Räsänen, and C. R. Proetto, Phys. Rev. B 81, 115108 (2010)](doi: 10.1103/PhysRevB.81.115108)
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* [S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007)](https://doi.org/10.1103/PhysRevB.76.235314) (doi: 10.1103/PhysRevB.76.235314)
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* [S. Pittalis, E. Räsänen, and C. R. Proetto, Phys. Rev. B 81, 115108 (2010)](https://doi.org/10.1103/PhysRevB.81.115108) (doi: 10.1103/PhysRevB.81.115108)
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* '''MGGA\_X\_BJ06''': Becke & Johnson 06
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* [http://dx.doi.org/10.1063/1.2213970 A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)](doi: 10.1063/1.2213970)
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* [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)](https://doi.org/10.1063/1.2213970) (doi: 10.1063/1.2213970)
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* '''MGGA\_X\_BLOC''': functional with balanced localization
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* [http://dx.doi.org/10.1021/ct400148r L. A. Constantin, E. Fabiano, and F. D. Sala, J. Chem. Theory Comput. 9, 2256 (2013)](doi: 10.1021/ct400148r)
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* [L. A. Constantin, E. Fabiano, and F. D. Sala, J. Chem. Theory Comput. 9, 2256 (2013)](https://doi.org/10.1021/ct400148r) (doi: 10.1021/ct400148r)
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* '''MGGA\_X\_BR89''': Becke-Roussel 89
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* [http://dx.doi.org/10.1103/PhysRevA.39.3761 A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)](doi: 10.1103/PhysRevA.39.3761)
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* [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)](https://doi.org/10.1103/PhysRevA.39.3761) (doi: 10.1103/PhysRevA.39.3761)
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* '''MGGA\_X\_GVT4''': GVT4 (X part of VSXC)
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* [http://dx.doi.org/10.1063/1.476577 T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998)](doi: 10.1063/1.476577)
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* [T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998)](https://doi.org/10.1063/1.476577) (doi: 10.1063/1.476577)
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* '''MGGA\_X\_LTA''': Local tau approximation
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* [http://dx.doi.org/10.1063/1.479374 M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 111, 911 (1999)](doi: 10.1063/1.479374)
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* [M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 111, 911 (1999)](https://doi.org/10.1063/1.479374) (doi: 10.1063/1.479374)
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* '''MGGA\_X\_M05''': Worker for hyb\_mgga\_xc\_m05
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* [http://dx.doi.org/10.1063/1.2126975 Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)](doi: 10.1063/1.2126975)
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* [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)](https://doi.org/10.1063/1.2126975) (doi: 10.1063/1.2126975)
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* '''MGGA\_X\_M05\_2X''': Worker for hyb\_mgga\_xc\_m05\_2x
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* [http://dx.doi.org/10.1021/ct0502763 Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)](doi: 10.1021/ct0502763)
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* [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)](https://doi.org/10.1021/ct0502763) (doi: 10.1021/ct0502763)
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* '''MGGA\_X\_M06''': Worker for hyb\_mgga\_xc\_m06
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''MGGA\_X\_M06\_2X''': Worker for hyb\_mgga\_m06\_2x
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''MGGA\_X\_M06\_HF''': Worker for hyb\_mgga\_xc\_m06\_hf
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* [http://dx.doi.org/10.1021/jp066479k Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006)](doi: 10.1021/jp066479k)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006)](https://doi.org/10.1021/jp066479k) (doi: 10.1021/jp066479k)
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* '''MGGA\_X\_M06\_L''': Minnesota M06-L functional
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* [http://dx.doi.org/10.1063/1.2370993 Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006)](doi: 10.1063/1.2370993)
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006)](https://doi.org/10.1063/1.2370993) (doi: 10.1063/1.2370993)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''MGGA\_X\_M08\_HX''': Worker for hyb\_mgga\_x\_m08\_hx
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* [http://dx.doi.org/10.1021/ct800246v Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](doi: 10.1021/ct800246v)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](https://doi.org/10.1021/ct800246v) (doi: 10.1021/ct800246v)
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* '''MGGA\_X\_M08\_SO''': Worker for hyb\_mgga\_x\_m08\_so
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* [http://dx.doi.org/10.1021/ct800246v Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](doi: 10.1021/ct800246v)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](https://doi.org/10.1021/ct800246v) (doi: 10.1021/ct800246v)
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* '''MGGA\_X\_M11''': Worker for hyb\_mgga\_xc\_m11
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* [http://dx.doi.org/10.1021/jz201170d R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)](doi: 10.1021/jz201170d)
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* [R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)](https://doi.org/10.1021/jz201170d) (doi: 10.1021/jz201170d)
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* '''MGGA\_X\_M11\_L''': Minnesota M11-L exchange functional
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* [http://dx.doi.org/10.1021/jz201525m R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012)](doi: 10.1021/jz201525m)
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* [R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012)](https://doi.org/10.1021/jz201525m) (doi: 10.1021/jz201525m)
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* '''MGGA\_X\_MBEEF''': mBEEF exchange
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* [http://dx.doi.org/10.1063/1.4870397 J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard, J. Chem. Phys. 140, 144107 (2014)](doi: 10.1063/1.4870397)
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* [J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard, J. Chem. Phys. 140, 144107 (2014)](https://doi.org/10.1063/1.4870397) (doi: 10.1063/1.4870397)
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* '''MGGA\_X\_MBEEFVDW''': mBEEF-vdW exchange
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* K. T. Lundgaard, J. Wellendorff, K. W. Jacobsen, and T. Bligaard,
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* '''MGGA\_X\_MK00''': Exchange for accurate virtual orbital energies
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* [http://dx.doi.org/10.1063/1.481298 F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000)](doi: 10.1063/1.481298)
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* [F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000)](https://doi.org/10.1063/1.481298) (doi: 10.1063/1.481298)
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* '''MGGA\_X\_MK00B''': Exchange for accurate virtual orbital energies (v. B)
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* [http://dx.doi.org/10.1063/1.481298 F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000)](doi: 10.1063/1.481298)
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* [F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000)](https://doi.org/10.1063/1.481298) (doi: 10.1063/1.481298)
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* '''MGGA\_X\_MN12\_L''': Minnesota MN12-L functional
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* [http://dx.doi.org/10.1039/C2CP42025B R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012)](doi: 10.1039/C2CP42025B)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012)](https://doi.org/10.1039/C2CP42025B) (doi: 10.1039/C2CP42025B)
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* '''MGGA\_X\_MN12\_SX''': Worker for hyb\_mgga\_x\_mn12\_sx
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* [http://dx.doi.org/10.1039/C2CP42576A R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](doi: 10.1039/C2CP42576A)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](https://doi.org/10.1039/C2CP42576A) (doi: 10.1039/C2CP42576A)
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* '''MGGA\_X\_MODTPSS''': Modified Tao, Perdew, Staroverov & Scuseria
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* [http://dx.doi.org/10.1103/PhysRevA.76.042506 J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria, Phys. Rev. A 76, 042506 (2007)](doi: 10.1103/PhysRevA.76.042506)
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* [J. P. Perdew, A. Ruzsinszky, J. Tao, G. I. Csonka, and G. E. Scuseria, Phys. Rev. A 76, 042506 (2007)](https://doi.org/10.1103/PhysRevA.76.042506) (doi: 10.1103/PhysRevA.76.042506)
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* '''MGGA\_X\_MS0''': MS exchange of Sun, Xiao, and Ruzsinszky
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* [http://dx.doi.org/10.1063/1.4742312 J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)](doi: 10.1063/1.4742312)
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* [J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)](https://doi.org/10.1063/1.4742312) (doi: 10.1063/1.4742312)
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* '''MGGA\_X\_MS1''': MS1 exchange of Sun, et al
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* [http://dx.doi.org/10.1063/1.4789414 J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013)](doi: 10.1063/1.4789414)
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* [J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013)](https://doi.org/10.1063/1.4789414) (doi: 10.1063/1.4789414)
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* '''MGGA\_X\_MS2''': MS2 exchange of Sun, et al
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* [http://dx.doi.org/10.1063/1.4789414 J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013)](doi: 10.1063/1.4789414)
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* [J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013)](https://doi.org/10.1063/1.4789414) (doi: 10.1063/1.4789414)
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* '''MGGA\_X\_MVS''': MVS exchange of Sun, Perdew, and Ruzsinszky
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* [http://dx.doi.org/10.1073/pnas.1423145112 J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015)](doi: 10.1073/pnas.1423145112)
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* [J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015)](https://doi.org/10.1073/pnas.1423145112) (doi: 10.1073/pnas.1423145112)
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* '''MGGA\_X\_PKZB''': Perdew, Kurth, Zupan, and Blaha
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* [http://dx.doi.org/10.1103/PhysRevLett.82.2544 J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999)](doi: 10.1103/PhysRevLett.82.2544)
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* [J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999)](https://doi.org/10.1103/PhysRevLett.82.2544) (doi: 10.1103/PhysRevLett.82.2544)
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* '''MGGA\_X\_REVTPSS''': revised Tao, Perdew, Staroverov & Scuseria
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* [http://dx.doi.org/10.1103/PhysRevLett.103.026403 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009)](doi: 10.1103/PhysRevLett.103.026403)
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* [http://dx.doi.org/10.1103/PhysRevLett.106.179902 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011)](doi: 10.1103/PhysRevLett.106.179902)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009)](https://doi.org/10.1103/PhysRevLett.103.026403) (doi: 10.1103/PhysRevLett.103.026403)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011)](https://doi.org/10.1103/PhysRevLett.106.179902) (doi: 10.1103/PhysRevLett.106.179902)
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* '''MGGA\_X\_RPP09''': Rasanen, Pittalis & Proetto 09
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* [http://dx.doi.org/10.1063/1.3300063 E. Räsänen, S. Pittalis, and C. R. Proetto, J. Chem. Phys. 132, 044112 (2010)](doi: 10.1063/1.3300063)
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* [E. Räsänen, S. Pittalis, and C. R. Proetto, J. Chem. Phys. 132, 044112 (2010)](https://doi.org/10.1063/1.3300063) (doi: 10.1063/1.3300063)
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* '''MGGA\_X\_TAU\_HCTH''': tau-HCTH
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* [http://dx.doi.org/10.1063/1.1476309 A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002)](doi: 10.1063/1.1476309)
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* [A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002)](https://doi.org/10.1063/1.1476309) (doi: 10.1063/1.1476309)
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* '''MGGA\_X\_TB09''': Tran & Blaha 09
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* [http://dx.doi.org/10.1103/PhysRevLett.102.226401 F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)](doi: 10.1103/PhysRevLett.102.226401)
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* [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)](https://doi.org/10.1103/PhysRevLett.102.226401) (doi: 10.1103/PhysRevLett.102.226401)
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* '''MGGA\_X\_TPSS''': Tao, Perdew, Staroverov & Scuseria
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* [http://dx.doi.org/10.1103/PhysRevLett.91.146401 J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003)](doi: 10.1103/PhysRevLett.91.146401)
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* [http://dx.doi.org/10.1063/1.1665298 J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004)](doi: 10.1063/1.1665298)
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* [J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003)](https://doi.org/10.1103/PhysRevLett.91.146401) (doi: 10.1103/PhysRevLett.91.146401)
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* [J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004)](https://doi.org/10.1063/1.1665298) (doi: 10.1063/1.1665298)
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* '''MGGA\_X\_SCAN''': SCAN exchange of Sun, Ruzsinszky, and Perdew
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* [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)](https://doi.org/10.1103/PhysRevLett.115.036402) (doi: 10.1103/PhysRevLett.115.036402)
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### meta-GGA correlation
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* '''MGGA\_C\_BC95''': Becke correlation 95
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* [http://dx.doi.org/10.1063/1.470829 A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](doi: 10.1063/1.470829)
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* [A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](https://doi.org/10.1063/1.470829) (doi: 10.1063/1.470829)
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* '''MGGA\_C\_CC06''': Cancio and Chou 2006
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* [http://dx.doi.org/10.1103/PhysRevB.74.081202 A. C. Cancio and M. Y. Chou, Phys. Rev. B 74, 081202 (2006)](doi: 10.1103/PhysRevB.74.081202)
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* [A. C. Cancio and M. Y. Chou, Phys. Rev. B 74, 081202 (2006)](https://doi.org/10.1103/PhysRevB.74.081202) (doi: 10.1103/PhysRevB.74.081202)
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* '''MGGA\_C\_CS''': Colle and Salvetti
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* [http://dx.doi.org/10.1007/BF01028401 R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975)](doi: 10.1007/BF01028401)
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* [R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975)](https://doi.org/10.1007/BF01028401) (doi: 10.1007/BF01028401)
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* '''MGGA\_C\_DLDF''': Dispersionless Density Functional
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* [http://dx.doi.org/10.1103/PhysRevLett.103.263201 K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009)](doi: 10.1103/PhysRevLett.103.263201)
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* [K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009)](https://doi.org/10.1103/PhysRevLett.103.263201) (doi: 10.1103/PhysRevLett.103.263201)
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* '''MGGA\_C\_M05''': Worker for hyb\_mgga\_xc\_m05
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* [http://dx.doi.org/10.1063/1.2126975 Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)](doi: 10.1063/1.2126975)
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* [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)](https://doi.org/10.1063/1.2126975) (doi: 10.1063/1.2126975)
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* '''MGGA\_C\_M05\_2X''': Worker for hyb\_mgga\_xc\_m05\_2x
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* [http://dx.doi.org/10.1021/ct0502763 Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)](doi: 10.1021/ct0502763)
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* [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)](https://doi.org/10.1021/ct0502763) (doi: 10.1021/ct0502763)
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* '''MGGA\_C\_M06''': Worker for hyb\_mgga\_xc\_m06
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''MGGA\_C\_M06\_2X''': Worker for hyb\_mgga\_xc\_m06\_2x
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''MGGA\_C\_M06\_HF''': Worker for hyb\_mgga\_xc\_m06\_hf
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* [http://dx.doi.org/10.1021/jp066479k Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006)](doi: 10.1021/jp066479k)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006)](https://doi.org/10.1021/jp066479k) (doi: 10.1021/jp066479k)
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* '''MGGA\_C\_M06\_L''': Minnesota M06-L functional
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* [http://dx.doi.org/10.1063/1.2370993 Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006)](doi: 10.1063/1.2370993)
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006)](https://doi.org/10.1063/1.2370993) (doi: 10.1063/1.2370993)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''MGGA\_C\_M08\_HX''': Worker for hyb\_mgga\_xc\_m08\_hx
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* [http://dx.doi.org/10.1021/ct800246v Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](doi: 10.1021/ct800246v)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](https://doi.org/10.1021/ct800246v) (doi: 10.1021/ct800246v)
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* '''MGGA\_C\_M08\_SO''': Worker for hyb\_mgga\_xc\_m08\_so
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* [http://dx.doi.org/10.1021/ct800246v Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](doi: 10.1021/ct800246v)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](https://doi.org/10.1021/ct800246v) (doi: 10.1021/ct800246v)
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* '''MGGA\_C\_M11''': Worker for hyb\_mgga\_xc\_m11
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* [http://dx.doi.org/10.1021/jz201170d R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)](doi: 10.1021/jz201170d)
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* [R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)](https://doi.org/10.1021/jz201170d) (doi: 10.1021/jz201170d)
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* '''MGGA\_C\_M11\_L''': Minnesota M11-L correlation functional
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* [http://dx.doi.org/10.1021/jz201525m R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012)](doi: 10.1021/jz201525m)
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* [R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012)](https://doi.org/10.1021/jz201525m) (doi: 10.1021/jz201525m)
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* '''MGGA\_C\_MN12\_L''': Minnesota MN12-L correlation functional
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* [http://dx.doi.org/10.1039/C2CP42025B R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012)](doi: 10.1039/C2CP42025B)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012)](https://doi.org/10.1039/C2CP42025B) (doi: 10.1039/C2CP42025B)
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* '''MGGA\_C\_MN12\_SX''': Worker for hyb\_mgga\_xc\_mn12\_sx
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* [http://dx.doi.org/10.1039/C2CP42576A R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](doi: 10.1039/C2CP42576A)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](https://doi.org/10.1039/C2CP42576A) (doi: 10.1039/C2CP42576A)
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* '''MGGA\_C\_PKZB''': Perdew, Kurth, Zupan, and Blaha
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* [http://dx.doi.org/10.1103/PhysRevLett.82.2544 J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999)](doi: 10.1103/PhysRevLett.82.2544)
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* [J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999)](https://doi.org/10.1103/PhysRevLett.82.2544) (doi: 10.1103/PhysRevLett.82.2544)
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* '''MGGA\_C\_REVTPSS''': revised TPSS correlation
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* [http://dx.doi.org/10.1103/PhysRevLett.103.026403 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009)](doi: 10.1103/PhysRevLett.103.026403)
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* [http://dx.doi.org/10.1103/PhysRevLett.106.179902 J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011)](doi: 10.1103/PhysRevLett.106.179902)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 103, 026403 (2009)](https://doi.org/10.1103/PhysRevLett.103.026403) (doi: 10.1103/PhysRevLett.103.026403)
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* [J. P. Perdew, A. Ruzsinszky, G. I. Csonka, L. A. Constantin, and J. Sun, Phys. Rev. Lett. 106, 179902 (2011)](https://doi.org/10.1103/PhysRevLett.106.179902) (doi: 10.1103/PhysRevLett.106.179902)
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* '''MGGA\_C\_TPSS''': Tao, Perdew, Staroverov & Scuseria
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* [http://dx.doi.org/10.1103/PhysRevLett.91.146401 J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003)](doi: 10.1103/PhysRevLett.91.146401)
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* [http://dx.doi.org/10.1063/1.1665298 J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004)](doi: 10.1063/1.1665298)
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* [J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003)](https://doi.org/10.1103/PhysRevLett.91.146401) (doi: 10.1103/PhysRevLett.91.146401)
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* [J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004)](https://doi.org/10.1063/1.1665298) (doi: 10.1063/1.1665298)
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* '''MGGA\_C\_TPSSLOC''': Semilocal dynamical correlation
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* [http://dx.doi.org/10.1103/PhysRevB.86.035130 L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 86, 035130 (2012)](doi: 10.1103/PhysRevB.86.035130)
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* [L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 86, 035130 (2012)](https://doi.org/10.1103/PhysRevB.86.035130) (doi: 10.1103/PhysRevB.86.035130)
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* '''MGGA\_C\_VSXC''': VSXC (correlation part)
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* [http://dx.doi.org/10.1063/1.476577 T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998)](doi: 10.1063/1.476577)
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* [T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998)](https://doi.org/10.1063/1.476577) (doi: 10.1063/1.476577)
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* '''MGGA\_C\_SCAN''': SCAN correlation of Sun, Ruzsinszky, and Perdew
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- [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)](https://doi.org/10.1103/PhysRevLett.115.036402) (doi: 10.1103/PhysRevLett.115.036402)
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### meta-GGA exchange-correlation
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* '''MGGA\_XC\_B97M\_V''': B97M-V exchange-correlation functional
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* [http://dx.doi.org/10.1063/1.4907719 N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 142, 074111 (2015)](doi: 10.1063/1.4907719)
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* [N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 142, 074111 (2015)](https://doi.org/10.1063/1.4907719) (doi: 10.1063/1.4907719)
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* '''MGGA\_XC\_OTPSS\_D''': oTPSS-D functional of Goerigk and Grimme
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* [http://dx.doi.org/10.1021/ct900489g L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](doi: 10.1021/ct900489g)
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* [L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010)](https://doi.org/10.1021/ct900489g) (doi: 10.1021/ct900489g)
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* '''MGGA\_XC\_TPSSLYP1W''': TPSSLYP1W
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* [http://dx.doi.org/10.1021/jp052436c E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](doi: 10.1021/jp052436c)
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* [E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005)](https://doi.org/10.1021/jp052436c) (doi: 10.1021/jp052436c)
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* '''MGGA\_XC\_ZLP''': Zhao, Levy & Parr, Eq. (21)
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* [http://dx.doi.org/10.1103/PhysRevA.47.918 Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993)](doi: 10.1103/PhysRevA.47.918)
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* [Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993)](https://doi.org/10.1103/PhysRevA.47.918) (doi: 10.1103/PhysRevA.47.918)
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## hybrid meta-GGA functionals
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### hybrid meta-GGA exchange
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* '''HYB\_MGGA\_X\_DLDF''': Dispersionless Density Functional
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* [http://dx.doi.org/10.1103/PhysRevLett.103.263201 K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009)](doi: 10.1103/PhysRevLett.103.263201)
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* [K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009)](https://doi.org/10.1103/PhysRevLett.103.263201) (doi: 10.1103/PhysRevLett.103.263201)
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* '''HYB\_MGGA\_X\_MN12\_SX''': Minnesota MN12-SX hybrid functional
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* [http://dx.doi.org/10.1039/C2CP42576A R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](doi: 10.1039/C2CP42576A)
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* [R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012)](https://doi.org/10.1039/C2CP42576A) (doi: 10.1039/C2CP42576A)
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* '''HYB\_MGGA\_X\_MS2H''': MS2 hybrid exchange of Sun, et al
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* [http://dx.doi.org/10.1063/1.4789414 J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013)](doi: 10.1063/1.4789414)
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* [J. Sun, R. Haunschild, B. Xiao, I. W. Bulik, G. E. Scuseria, and J. P. Perdew, J. Chem. Phys. 138, 044113 (2013)](https://doi.org/10.1063/1.4789414) (doi: 10.1063/1.4789414)
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* '''HYB\_MGGA\_X\_MVSH''': MVSh hybrid exchange functional
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* [http://dx.doi.org/10.1073/pnas.1423145112 J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015)](doi: 10.1073/pnas.1423145112)
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* [J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015)](https://doi.org/10.1073/pnas.1423145112) (doi: 10.1073/pnas.1423145112)
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### hybrid meta-GGA exchange-correlation
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* '''HYB\_MGGA\_XC\_B86B95''': Mixture of B86 with BC95
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* [http://dx.doi.org/10.1063/1.470829 A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](doi: 10.1063/1.470829)
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* [A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](https://doi.org/10.1063/1.470829) (doi: 10.1063/1.470829)
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* '''HYB\_MGGA\_XC\_B88B95''': Mixture of B88 with BC95 (B1B95)
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* [http://dx.doi.org/10.1063/1.470829 A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](doi: 10.1063/1.470829)
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* [A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](https://doi.org/10.1063/1.470829) (doi: 10.1063/1.470829)
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* '''HYB\_MGGA\_XC\_BB1K''': Mixture of B88 with BC95 from Zhao and Truhlar
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* [http://dx.doi.org/10.1021/jp049908s Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004)](doi: 10.1021/jp049908s)
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* [Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004)](https://doi.org/10.1021/jp049908s) (doi: 10.1021/jp049908s)
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* '''HYB\_MGGA\_XC\_M05''': Minnesota M05 functional
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* [http://dx.doi.org/10.1063/1.2126975 Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)](doi: 10.1063/1.2126975)
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* [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)](https://doi.org/10.1063/1.2126975) (doi: 10.1063/1.2126975)
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* '''HYB\_MGGA\_XC\_M05\_2X''': Minnesota M05-2X functional
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* [http://dx.doi.org/10.1021/ct0502763 Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)](doi: 10.1021/ct0502763)
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* [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006)](https://doi.org/10.1021/ct0502763) (doi: 10.1021/ct0502763)
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* '''HYB\_MGGA\_XC\_M06''': Minnesota M06 functional
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''HYB\_MGGA\_XC\_M06\_2X''': Minnesota M06-2X functional
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* [http://dx.doi.org/10.1007/s00214-007-0310-x Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](doi: 10.1007/s00214-007-0310-x)
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* [Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008)](https://doi.org/10.1007/s00214-007-0310-x) (doi: 10.1007/s00214-007-0310-x)
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* '''HYB\_MGGA\_XC\_M06\_HF''': Minnesota M06-HF functional
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* [http://dx.doi.org/10.1021/jp066479k Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006)](doi: 10.1021/jp066479k)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006)](https://doi.org/10.1021/jp066479k) (doi: 10.1021/jp066479k)
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* '''HYB\_MGGA\_XC\_M08\_HX''': Minnesota M08-HX hybrid functional
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* [http://dx.doi.org/10.1021/ct800246v Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](doi: 10.1021/ct800246v)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](https://doi.org/10.1021/ct800246v) (doi: 10.1021/ct800246v)
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* '''HYB\_MGGA\_XC\_M08\_SO''': Minnesota M08-SO hybrid functional
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* [http://dx.doi.org/10.1021/ct800246v Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](doi: 10.1021/ct800246v)
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* [Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008)](https://doi.org/10.1021/ct800246v) (doi: 10.1021/ct800246v)
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* '''HYB\_MGGA\_XC\_M11''': Minnesota M11 hybrid functional
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* [http://dx.doi.org/10.1021/jz201170d R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)](doi: 10.1021/jz201170d)
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* [R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)](https://doi.org/10.1021/jz201170d) (doi: 10.1021/jz201170d)
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* '''HYB\_MGGA\_XC\_MPW1B95''': Mixture of mPW91 with BC95 from Zhao and Truhlar
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](https://doi.org/10.1021/jp048147q) (doi: 10.1021/jp048147q)
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* '''HYB\_MGGA\_XC\_MPWB1K''': Mixture of mPW91 with BC95 for kinetics
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](https://doi.org/10.1021/jp048147q) (doi: 10.1021/jp048147q)
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* '''HYB\_MGGA\_XC\_PW6B95''': Mixture of PW91 with BC95 from Zhao and Truhlar
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* [http://dx.doi.org/10.1021/jp050536c Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005)](doi: 10.1021/jp050536c)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005)](https://doi.org/10.1021/jp050536c) (doi: 10.1021/jp050536c)
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* '''HYB\_MGGA\_XC\_PW86B95''': Mixture of PW86 with BC95
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* [http://dx.doi.org/10.1063/1.470829 A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](doi: 10.1063/1.470829)
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* [A. D. Becke, J. Chem. Phys. 104, 1040 (1996)](https://doi.org/10.1063/1.470829) (doi: 10.1063/1.470829)
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* '''HYB\_MGGA\_XC\_PWB6K''': Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
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* [http://dx.doi.org/10.1021/jp050536c Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005)](doi: 10.1021/jp050536c)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005)](https://doi.org/10.1021/jp050536c) (doi: 10.1021/jp050536c)
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* '''HYB\_MGGA\_XC\_REVTPSSH''': revTPSSh
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* [http://dx.doi.org/10.1021/ct100488v G. I. Csonka, J. P. Perdew, and A. Ruzsinszky, J. Chem. Theory Comput. 6, 3688 (2010)](doi: 10.1021/ct100488v)
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* [G. I. Csonka, J. P. Perdew, and A. Ruzsinszky, J. Chem. Theory Comput. 6, 3688 (2010)](https://doi.org/10.1021/ct100488v) (doi: 10.1021/ct100488v)
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* '''HYB\_MGGA\_XC\_TPSSH''': TPSSh
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* [http://dx.doi.org/10.1063/1.1626543 V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003)](doi: 10.1063/1.1626543)
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* [V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003)](https://doi.org/10.1063/1.1626543) (doi: 10.1063/1.1626543)
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* '''HYB\_MGGA\_XC\_X1B95''': Mixture of X with BC95
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](https://doi.org/10.1021/jp048147q) (doi: 10.1021/jp048147q)
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* '''HYB\_MGGA\_XC\_XB1K''': Mixture of X with BC95 for kinetics
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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* [Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](https://doi.org/10.1021/jp048147q) (doi: 10.1021/jp048147q)
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# Functionals not in LibXC.
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... | ... | @@ -850,20 +863,20 @@ References: |
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* '''vdw_c_df1''': vdW-DF or van der Waals density-functional
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* [http://dx.doi.org/10.1103/PhysRevLett.92.246401 M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)](doi:10.1103/PhysRevLett.92.246401)
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* [ M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)](https://doi.org/10.1103/PhysRevLett.92.246401) (doi:10.1103/PhysRevLett.92.246401)
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* '''vdw_c_df2''': vdW-DF2 or van der Waals density-functional 2
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* [http://dx.doi.org/10.1103/PhysRevB.82.081101 K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and
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D. C. Langreth, Phys. Rev. B 82, 081101 (2010)] (doi:10.1103/PhysRevB.82.081101)
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* [K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and
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D. C. Langreth, Phys. Rev. B 82, 081101 (2010)](https://doi.org/10.1103/PhysRevB.82.081101) (doi:10.1103/PhysRevB.82.081101)
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* '''vdw_c_df_cx''': vdW-DF-CX or van der Waals density-functional with consistent exchange
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* [http://dx.doi.org/10.1103/PhysRevB.89.035412 P. Hyldgaard, K. Berland, and E. Schröder, Phys. Rev. B 90, 075148 (2014)](doi:10.1103/PhysRevB.89.035412)
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* [P. Hyldgaard, K. Berland, and E. Schröder, Phys. Rev. B 90, 075148 (2014)](https://doi.org/10.1103/PhysRevB.89.035412) (doi:10.1103/PhysRevB.89.035412)
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* '''VDW_C_RVV10''': vdW-revised-VV10 or '''Nonlocal van der Waals density functional made simple and efficient'''
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* [https://doi.org/10.1103/PhysRevB.87.041108 R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013)](doi:10.1103/PhysRevB.87.041108)
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* [R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013)](https://doi.org/10.1103/PhysRevB.87.041108) (doi:10.1103/PhysRevB.87.041108)
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## LDA functionals
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... | ... | @@ -871,23 +884,23 @@ D. C. Langreth, Phys. Rev. B 82, 081101 (2010)] (doi:10.1103/PhysRevB.82.081101) |
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### LDA exchange
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* '''LDA\_X\_KZK''': Finite-Size Correction
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* [https://doi.org/10.1103/PhysRevLett.100.126404 H. Kwee, S. Zhang, H. Krakauer Phys. Rev. Lett. 100, 126404 (2008)](doi:10.1103/PhysRevLett.100.126404)
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* [H. Kwee, S. Zhang, H. Krakauer Phys. Rev. Lett. 100, 126404 (2008)](https://doi.org/10.1103/PhysRevLett.100.126404) (doi:10.1103/PhysRevLett.100.126404)
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### LDA correlation
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* '''LDA\_C\_KZK''': Finite-Size Correction
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* [https://doi.org/10.1103/PhysRevLett.100.126404 H. Kwee, S. Zhang, H. Krakauer Phys. Rev. Lett. 100, 126404 (2008)](doi:10.1103/PhysRevLett.100.126404)
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* [H. Kwee, S. Zhang, H. Krakauer Phys. Rev. Lett. 100, 126404 (2008)](https://doi.org/10.1103/PhysRevLett.100.126404) (doi:10.1103/PhysRevLett.100.126404)
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## GGA functionals
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### GGA exchange
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* '''GGA\_X\_OPTB86\_VDW''': opt-Becke 86 for vdW
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* [https://doi.org/10.1103/PhysRevB.83.195131 J. Klime\v{s}, D. R. Bowler, and A. Michaelides, PRB 83, 195131 (2011)](doi:10.1103/PhysRevB.83.195131)
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* [J. Klime\v{s}, D. R. Bowler, and A. Michaelides, PRB 83, 195131 (2011)](https://doi.org/10.1103/PhysRevB.83.195131) (doi:10.1103/PhysRevB.83.195131)
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## hybrid GGA functionals
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### hybrid GGA exchange-correlation
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* '''HYB\_GGA\_XC\_GAU\_PBE''': Gaussian-PBE
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* [http://aip.scitation.org/doi/10.1063/1.3628522 J. Song, K. Yamashita, K. Hirao, JCP 135, 071103 (2011)](doi:10.1063/1.3628522) |
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* [J. Song, K. Yamashita, K. Hirao, JCP 135, 071103 (2011)](https://doi.org/10.1063/1.3628522) (doi:10.1063/1.3628522) |