XC_functional is a unique string that describe a DFT exchange-correlation (XC) functional. It is built by combining values stored in different XC_functional_name, each of which describing one correlation or exchange, or XC functional which is linearly combined to yield the used XC_functional.

Below we list all possible values for XC_functional_name. When a parser encounters a functional not on the list, it should raise an error. The functional should then be added to this list after deciding a proper name.

XC_functional is built starting from the different XC_functional_name in the following way:

• join with a '*' XC_functional_weight and XC_functional_name in the same section_XC_functionals, for all section_XC_functionals in section_method;
• if XC_functional_parameters for the same section_XC_functionals is not empty (it means the adopted XC_functional_name has some non standard values in its parameters), then append ":", followed by the first 10 characters of the base64 url encoding of SHA-512 checksum of the normalized json stored in XC_functional_parameters (which defines the non-standard parameters);
• sort all the string obtained (one for each section_XC_functionals in section_method) above, using the alphabetical order of XC_functional_name. Concatenate the strings, joining them by a '+'.

Basic XC functional names

These XC names are mostly a standard frozen version of libxc names.

If the functional cannot be identified by the parser (which is a parser bug that should be fixed), the functional should be declared as '''UNKNOWN''' so that it can be easily searched for and identified as thing to fix.

Functional names not from LibXC are listed at the end.

LDA functionals

LDA exchange

• '''LDA_X''': Slater exchange
  • P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108)
  • F. Bloch, Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281)
• '''LDA_X_1D''': Exchange in 1D
  • 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)
• '''LDA_X_2D''': Slater exchange
  • P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (doi: 10.1017/S0305004100016108)
  • F. Bloch, Z. Phys. 57, 545 (1929) (doi: 10.1007/BF01340281)

LDA correlation

• '''LDA_C_1D_CSC''': Casula, Sorella & Senatore
  • M. Casula, S. Sorella, and G. Senatore, Phys. Rev. B 74, 245427 (2006) (doi: 10.1103/PhysRevB.74.245427)
• '''LDA_C_1D_LOOS''': P-F Loos correlation LDA
  • P.-F. Loos, J. Chem. Phys. 138, 064108 (2013) (doi: 10.1063/1.4790613)
• '''LDA_C_2D_AMGB''': AMGB (for 2D systems)
  • C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. Lett. 88, 256601 (2002) (doi: 10.1103/PhysRevLett.88.256601)
• '''LDA_C_2D_PRM''': PRM (for 2D systems)
  • S. Pittalis, E. Räsänen, and M. A. L. Marques, Phys. Rev. B 78, 195322 (2008) (doi: 10.1103/PhysRevB.78.195322)
• '''LDA_C_GL''': Gunnarson & Lundqvist
  • O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976) (doi: 10.1103/PhysRevB.13.4274)
• '''LDA_C_GOMBAS''': Gombas
  • P. Gombas, Pseudopotentiale (Springer-Verlag, Wien, New York, 1967)
• '''LDA_C_HL''': Hedin & Lundqvist
  • L. Hedin and B. I. Lundqvist, J. Phys. C: Solid State Phys. 4, 2064 (1971) (doi: 10.1088/0022-3719/4/14/022)
• '''LDA_C_ML1''': Modified LSD (version 1) of Proynov and Salahub
  • E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994) (doi: 10.1103/PhysRevB.49.7874)
• '''LDA_C_ML2''': Modified LSD (version 2) of Proynov and Salahub
  • E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994) (doi: 10.1103/PhysRevB.49.7874)
• '''LDA_C_OB_PW''': Ortiz & Ballone (PW parametrization)
  • G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994) (doi: 10.1103/PhysRevB.50.1391)
  • G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997) (doi: 10.1103/PhysRevB.56.9970)
  • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) (doi: 10.1103/PhysRevB.45.13244), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)
• '''LDA_C_OB_PZ''': Ortiz & Ballone (PZ parametrization)
  • G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994) (doi: 10.1103/PhysRevB.50.1391)
  • G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997) (doi: 10.1103/PhysRevB.56.9970)
• '''LDA_C_PW''': Perdew & Wang
  • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) (doi: 10.1103/PhysRevB.45.13244)
• '''LDA_C_PW_MOD''': Perdew & Wang (modified)
  • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)(doi: 10.1103/PhysRevB.45.13244), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)]
• '''LDA_C_PW_RPA''': Perdew & Wang (fit to the RPA energy)
  • J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) (doi: 10.1103/PhysRevB.45.13244)
• '''LDA_C_PZ''': Perdew & Zunger
  • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (doi: 10.1103/PhysRevB.23.5048)
• '''LDA_C_PZ_MOD''': Perdew & Zunger (Modified)
  • 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)
• '''LDA_C_RC04''': Ragot-Cortona
  • S. Ragot and P. Cortona, J. Chem. Phys. 121, 7671 (2004) (doi: 10.1063/1.1792153)
• '''LDA_C_RPA''': Random Phase Approximation (RPA)
  • M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957) (doi: 10.1103/PhysRev.106.364)
• '''LDA_C_VBH''': von Barth & Hedin
  • U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972) (doi: 10.1088/0022-3719/5/13/012)
• '''LDA_C_VWN''': Vosko, Wilk & Nusair (VWN5)
  • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159)
• '''LDA_C_VWN_1''': Vosko, Wilk & Nusair (VWN1)
  • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)(doi: 10.1139/p80-159)
• '''LDA_C_VWN_2''': Vosko, Wilk & Nusair (VWN2)
  • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159)
• '''LDA_C_VWN_3''': Vosko, Wilk & Nusair (VWN3)
  • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159)
• '''LDA_C_VWN_4''': Vosko, Wilk & Nusair (VWN4)
  • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159)
• '''LDA_C_VWN_RPA''': Vosko, Wilk & Nusair (VWN5_RPA)
  • S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980) (doi: 10.1139/p80-159)
• '''LDA_C_WIGNER''': Wigner
  • E. Wigner, Trans. Faraday Soc. 34, 678 (1938) (doi: 10.1039/TF9383400678)
• '''LDA_C_XALPHA''': Slater's Xalpha
  • J. C. Slater, Phys. Rev. 81, 385 (1951) (doi: 10.1103/PhysRev.81.385)

LDA exchange-correlation

• '''LDA_XC_TETER93''': Teter 93
  • S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996) (doi: 10.1103/PhysRevB.54.1703)
• '''LDA_XC_ZLP''': Zhao, Levy & Parr, Eq. (20)
  • Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993) (doi: 10.1103/PhysRevA.47.918)

LDA kinetic

• '''LDA_K_LP''': Lee and Parr Gaussian ansatz for the kinetic energy
  • C. Lee and R. G. Parr, Phys. Rev. A 35, 2377 (1987) (doi: 10.1103/PhysRevA.35.2377)
• '''LDA_K_TF''': Thomas-Fermi kinetic energy
  • L. H. Thomas, Math. Proc. Cambridge Philos. Soc. 23, 542 (1927) (doi: 10.1017/S0305004100011683)
  • E. Fermi, Rend. Accad. Naz. Lincei 6, 602 (1927)

GGA functionals

GGA exchange

• '''GGA_X_2D_B86''': Becke 86 in 2D
  • J. G. Vilhena and M. A. L. Marques, unpublished (2014)
• '''GGA_X_2D_B86_MGC''': Becke 86 with modified gradient correction for 2D
  • S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques, Phys. Rev. A 79, 012503 (2009) (doi: 10.1103/PhysRevA.79.012503)
• '''GGA_X_2D_B88''': Becke 88
  • J. G. Vilhena and M. A. L. Marques, unpublished (2014)
• '''GGA_X_2D_PBE''': Perdew, Burke & Ernzerhof in 2D
  • J. G. Vilhena and M. A. L. Marques, unpublished (2014)
• '''GGA_X_AIRY''': Constantin et al based on the Airy gas
  • L. A. Constantin, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. B 80, 035125 (2009) (doi: 10.1103/PhysRevB.80.035125)
• '''GGA_X_AK13''': Armiento & Kuemmel 2013
  • R. Armiento and S. Kümmel, Phys. Rev. Lett. 111, 036402 (2013) (doi: 10.1103/PhysRevLett.111.036402)
• '''GGA_X_AM05''': Armiento & Mattsson 05
  • R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005) (doi: 10.1103/PhysRevB.72.085108)
  • 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)
• '''GGA_X_APBE''': mu fixed from the semiclassical neutral atom
  • L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi: 10.1103/PhysRevLett.106.186406)
• '''GGA_X_B86''': Becke 86
  • A. D. Becke, J. Chem. Phys. 84, 4524 (1986) (doi: 10.1063/1.450025)
• '''GGA_X_B86_MGC''': Becke 86 with modified gradient correction
  • A. D. Becke, J. Chem. Phys. 84, 4524 (1986) (doi: 10.1063/1.450025)
  • A. D. Becke, J. Chem. Phys. 85, 7184 (1986) (doi: 10.1063/1.451353)
• '''GGA_X_B86_R''': Revised Becke 86 with modified gradient correction
  • I. Hamada, Phys. Rev. B 89, 121103 (2014) (doi: 10.1103/PhysRevB.89.121103)
  • A. D. Becke, J. Chem. Phys. 84, 4524 (1986) (doi: 10.1063/1.450025)
  • A. D. Becke, J. Chem. Phys. 85, 7184 (1986) (doi: 10.1063/1.451353)
• '''GGA_X_B88''': Becke 88
  • A. D. Becke, Phys. Rev. A 38, 3098 (1988) (doi: 10.1103/PhysRevA.38.3098)
• '''GGA_X_BAYESIAN''': Bayesian best fit for the enhancement factor
  • 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)
• '''GGA_X_BGCP''': Burke, Cancio, Gould, and Pittalis
  • K. Burke, A. Cancio, T. Gould, and S. Pittalis, ArXiv e-prints (2014), arXiv:1409.4834 [cond-mat.mtrl-sci]
• '''GGA_X_BPCCAC''': BPCCAC (GRAC for the energy)
  • 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)
• '''GGA_X_C09X''': C09x to be used with the VdW of Rutgers-Chalmers
  • V. R. Cooper, Phys. Rev. B 81, 161104 (2010) (doi: 10.1103/PhysRevB.81.161104)
• '''GGA_X_DK87_R1''': dePristo & Kress 87 version R1
  • A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987) (doi: 10.1063/1.452230)
• '''GGA_X_DK87_R2''': dePristo & Kress 87 version R2
  • A. E. DePristo and J. D. Kress, J. Chem. Phys. 86, 1425 (1987) (doi: 10.1063/1.452230)
• '''GGA_X_EV93''': Engel and Vosko
  • E. Engel and S. H. Vosko, Phys. Rev. B 47, 13164 (1993)(doi: 10.1103/PhysRevB.47.13164)
• '''GGA_X_FT97_A''': Filatov & Thiel 97 (version A)
  • M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997)(doi: 10.1080/002689797170950)
• '''GGA_X_FT97_B''': Filatov & Thiel 97 (version B)
  • M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997) (doi: 10.1080/002689797170950)
• '''GGA_X_G96''': Gill 96
  • P. M. W. Gill, Mol. Phys. 89, 433 (1996) (doi: 10.1080/002689796173813)
• '''GGA_X_GAM''': GAM functional from Minnesota
  • H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015) (doi: 10.1039/C5CP01425E)
• '''GGA_X_HERMAN''': Herman Xalphabeta GGA
  • F. Herman, J. P. V. Dyke, and I. B. Ortenburger, Phys. Rev. Lett. 22, 807 (1969) (doi: 10.1103/PhysRevLett.22.807)
  • F. Herman, I. B. Ortenburger, and J. P. V. Dyke, Int. J. Quantum Chem. 4, 827 (1969) (doi: 10.1002/qua.560040746)
• '''GGA_X_HJS_B88''': HJS screened exchange B88 version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''GGA_X_HJS_B88_V2''': HJS screened exchange B88 corrected version
  • E. Weintraub, T. M. Henderson, and G. E. Scuseria, J. Chem. Theory Comput. 5, 754 (2009) (doi: 10.1021/ct800530u)
• '''GGA_X_HJS_B97X''': HJS screened exchange B97x version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''GGA_X_HJS_PBE''': HJS screened exchange PBE version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''GGA_X_HJS_PBE_SOL''': HJS screened exchange PBE_SOL version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''GGA_X_HTBS''': Haas, Tran, Blaha, and Schwarz
  • P. Haas, F. Tran, P. Blaha, and K. Schwarz, Phys. Rev. B 83, 205117 (2011) (doi: 10.1103/PhysRevB.83.205117)
• '''GGA_X_ITYH''': Short-range recipe for exchange GGA functionals
  • H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001) (doi: 10.1063/1.1383587)
• '''GGA_X_KT1''': Keal and Tozer, version 1
  • T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003) (doi: 10.1063/1.1590634)
• '''GGA_X_LAG''': Local Airy Gas
  • L. Vitos, B. Johansson, J. Koll'ar, and H. L. Skriver, Phys. Rev. B 62, 10046 (2000) (doi: 10.1103/PhysRevB.62.10046)
• '''GGA_X_LAMBDA_CH_N''': lambda_CH(N) version of PBE
  • M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009) (doi: 10.1021/ct8005634)
• '''GGA_X_LAMBDA_LO_N''': lambda_LO(N) version of PBE
  • M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009) (doi: 10.1021/ct8005634)
• '''GGA_X_LAMBDA_OC2_N''': lambda_OC2(N) version of PBE
  • M. M. Odashima, K. Capelle, and S. B. Trickey, J. Chem. Theory Comput. 5, 798 (2009) (doi: 10.1021/ct8005634)
• '''GGA_X_LB''': van Leeuwen & Baerends
  • R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994) (doi: 10.1103/PhysRevA.49.2421)
• '''GGA_X_LBM''': van Leeuwen & Baerends modified
  • 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)
• '''GGA_X_LG93''': Lacks & Gordon 93
  • D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993) (doi: 10.1103/PhysRevA.47.4681)
• '''GGA_X_LV_RPW86''': Berland and Hyldgaard
  • K. Berland and P. Hyldgaard, Phys. Rev. B 89, 035412 (2014) (doi: 10.1103/PhysRevB.89.035412)
• '''GGA_X_MB88''': Modified Becke 88 for proton transfer
  • V. Tognetti and C. Adamo, J. Phys. Chem. A 113, 14415 (2009) (doi: 10.1021/jp903672e)
• '''GGA_X_MPBE''': Adamo & Barone modification to PBE
  • C. Adamo and V. Barone, J. Chem. Phys. 116, 5933 (2002) (doi: 10.1063/1.1458927)
• '''GGA_X_MPW91''': mPW91 of Adamo & Barone
  • C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi: 10.1063/1.475428)
• '''GGA_X_N12''': Minnesota N12 exchange functional to be used with gga_c_n12
  • R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012) (doi: 10.1021/ct3002656)
• '''GGA_X_OL2''': Exchange form based on Ou-Yang and Levy v.2
  • P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi: 10.1016/0009-2614(94)01321-L)
  • H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991) (doi: 10.1002/qua.560400309)
• '''GGA_X_OPTB88_VDW''': opt-Becke 88 for vdW
  • 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)
• '''GGA_X_OPTPBE_VDW''': Reparametrized PBE for vdW
  • 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)
• '''GGA_X_OPTX''': Handy & Cohen OPTX 01
  • N. C. Handy and A. J. Cohen, Mol. Phys. 99, 403 (2001) (doi: 10.1080/00268970010018431)
• '''GGA_X_PBE''': Perdew, Burke & Ernzerhof
  • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865)
  • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396)
• '''GGA_X_PBE_JSJR''': Reparametrized PBE by Pedroza, Silva & Capelle
  • L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009) (doi: 10.1103/PhysRevB.79.201106)
• '''GGA_X_PBE_MOL''': Reparametrized PBE by del Campo, Gazquez, Trickey & Vela
  • 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)
• '''GGA_X_PBE_R''': Revised PBE from Zhang & Yang
  • Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998) (doi: 10.1103/PhysRevLett.80.890)
• '''GGA_X_PBE_SOL''': Perdew, Burke & Ernzerhof SOL
  • 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)
• '''GGA_X_PBE_TCA''': PBE revised by Tognetti et al
  • V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008) (doi: 10.1016/j.cplett.2008.06.032)
• '''GGA_X_PBEA''': Madsen 07
  • G. K. H. Madsen, Phys. Rev. B 75, 195108 (2007) (doi: 10.1103/PhysRevB.75.195108)
• '''GGA_X_PBEINT''': PBE for hybrid interfaces
  • E. Fabiano, L. A. Constantin, and F. D. Sala, Phys. Rev. B 82, 113104 (2010) (doi: 10.1103/PhysRevB.82.113104)
• '''GGA_X_PBEK1_VDW''': Reparametrized PBE for vdW
  • 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)
• '''GGA_X_PW86''': Perdew & Wang 86
  • J. P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986) (doi: 10.1103/PhysRevB.33.8800)
• '''GGA_X_PW91''': Perdew & Wang 91
  • 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
  • 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)
  • 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)
• '''GGA_X_Q2D''': Chiodo et al
  • L. Chiodo, L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. Lett. 108, 126402 (2012) (doi: 10.1103/PhysRevLett.108.126402)
• '''GGA_X_RGE2''': Regularized PBE
  • A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009) (doi: 10.1021/ct8005369)
• '''GGA_X_RPBE''': Hammer, Hansen, and Norskov
  • B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999) (doi: 10.1103/PhysRevB.59.7413)
• '''GGA_X_RPW86''': Refitted Perdew & Wang 86
  • E. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009) (doi: 10.1021/ct900365q)
• '''GGA_X_SFAT''': Short-range recipe for exchange GGA functionals - Yukawa
  • A. Savin and H.-J. Flad, Int. J. Quantum Chem. 56, 327 (1995) (doi: 10.1002/qua.560560417)
  • Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008) (doi: 10.1016/j.cplett.2008.07.103)
• '''GGA_X_SOGGA''': Second-order generalized gradient approximation
  • Y. Zhao and D. G. Truhlar, J. Chem. Phys. 128, 184109 (2008) (doi: 10.1063/1.2912068)
• '''GGA_X_SOGGA11''': Second-order generalized gradient approximation 2011
  • R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011) (doi: 10.1021/jz200616w)
• '''GGA_X_SSB''': Swarta, Sola and Bickelhaupt
  • M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi: 10.1063/1.3213193)
• '''GGA_X_SSB_D''': Swarta, Sola and Bickelhaupt dispersion
  • M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi: 10.1063/1.3213193)
• '''GGA_X_SSB_SW''': Swarta, Sola and Bickelhaupt correction to PBE
  • M. Swart, M. Sol'a, and F. M. Bickelhaupt, J. Comput. Methods Sci. Eng. 9, 69 (2009) (doi: 10.3233/JCM-2009-0230)
• '''GGA_X_VMT84_GE''': VMT{8,4} with constraint satisfaction with mu = mu_GE
  • 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)
• '''GGA_X_VMT84_PBE''': VMT{8,4} with constraint satisfaction with mu = mu_PBE
  • 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)
• '''GGA_X_VMT_GE''': Vela, Medel, and Trickey with mu = mu_GE
  • A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009) (doi: 10.1063/1.3152713)
• '''GGA_X_VMT_PBE''': Vela, Medel, and Trickey with mu = mu_PBE
  • A. Vela, V. Medel, and S. B. Trickey, J. Chem. Phys. 130, 244103 (2009) (doi: 10.1063/1.3152713)
• '''GGA_X_WC''': Wu & Cohen
  • Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006) (doi: 10.1103/PhysRevB.73.235116)
• '''GGA_X_WPBEH''': short-range part of the PBE (default w=0 gives PBEh)
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060)
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597)
  • M. Ernzerhof and J. P. Perdew, J. Chem. Phys. 109, 3313 (1998) (doi: 10.1063/1.476928)
  • J. Heyd and G. E. Scuseria, J. Chem. Phys. 120, 7274 (2004) (doi: 10.1063/1.1668634)
  • T. M. Henderson, A. F. Izmaylov, G. Scalmani, and G. E. Scuseria, J. Chem. Phys. 131, 044108 (2009) (doi: 10.1063/1.3185673)
• '''GGA_X_XPBE''': Extended PBE by Xu & Goddard III
  • X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004) (doi: 10.1063/1.1771632)

GGA correlation

• '''GGA_C_AM05''': Armiento & Mattsson 05
  • R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005) (doi: 10.1103/PhysRevB.72.085108)
  • 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)
• '''GGA_C_APBE''': mu fixed from the semiclassical neutral atom
  • L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi: 10.1103/PhysRevLett.106.186406)
• '''GGA_C_BGCP''': Burke, Cancio, Gould, and Pittalis
  • K. Burke, A. Cancio, T. Gould, and S. Pittalis, ArXiv e-prints (2014), arXiv:1409.4834 [cond-mat.mtrl-sci]
• '''GGA_C_FT97''': Filatov & Thiel correlation
  • 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)
  • M. Filatov and W. Thiel, Mol. Phys. 91, 847 (1997) (doi: 10.1080/002689797170950)
• '''GGA_C_LM''': Langreth & Mehl
  • D. C. Langreth and M. J. Mehl, Phys. Rev. Lett. 47, 446 (1981) (doi: 10.1103/PhysRevLett.47.446)
  • C. D. Hu and D. C. Langreth, Phys. Scr. 32, 391 (1985) (doi: 10.1088/0031-8949/32/4/024)
• '''GGA_C_LYP''': Lee, Yang & Parr
  • C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988) (doi: 10.1103/PhysRevB.37.785)
  • B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989) (doi: 10.1016/0009-2614(89)87234-3)
• '''GGA_C_N12''': Minnesota N12 functional
  • R. Peverati and D. G. Truhlar, J. Chem. Theory Comput. 8, 2310 (2012) (doi: 10.1021/ct3002656)
• '''GGA_C_N12_SX''': Minnesota N12-SX functional
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A)
• '''GGA_C_OP_B88''': one-parameter progressive functional (B88 version)
  • T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi: 10.1063/1.479012)
• '''GGA_C_OP_G96''': one-parameter progressive functional (G96 version)
  • T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi: 10.1063/1.479012)
• '''GGA_C_OP_PBE''': one-parameter progressive functional (PBE version)
  • T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi: 10.1063/1.479012)
• '''GGA_C_OP_XALPHA''': one-parameter progressive functional (Xalpha version)
  • T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 110, 10664 (1999) (doi: 10.1063/1.479012)
• '''GGA_C_OPTC''': Optimized correlation functional of Cohen and Handy
  • A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001) (doi: 10.1080/00268970010023435)
• '''GGA_C_P86''': Perdew 86
  • J. P. Perdew, Phys. Rev. B 33, 8822 (1986) (doi: 10.1103/PhysRevB.33.8822)
• '''GGA_C_PBE''': Perdew, Burke & Ernzerhof
  • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) (doi: 10.1103/PhysRevLett.77.3865)
  • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) (doi: 10.1103/PhysRevLett.78.1396)
• '''GGA_C_PBE_JRGX''': Reparametrized PBE by Pedroza, Silva & Capelle
  • L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (2009) (doi: 10.1103/PhysRevB.79.201106)
• '''GGA_C_PBE_SOL''': Perdew, Burke & Ernzerhof SOL
  • 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)
• '''GGA_C_PBEINT''': PBE for hybrid interfaces
  • E. Fabiano, L. A. Constantin, and F. D. Sala, Phys. Rev. B 82, 113104 (2010) (doi: 10.1103/PhysRevB.82.113104)
• '''GGA_C_PBELOC''': Semilocal dynamical correlation
  • L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 86, 035130 (2012) (doi: 10.1103/PhysRevB.86.035130)
• '''GGA_C_PW91''': Perdew & Wang 91
  • 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
  • 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)
  • 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)
• '''GGA_C_Q2D''': Chiodo et al
  • L. Chiodo, L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. Lett. 108, 126402 (2012) (doi: 10.1103/PhysRevLett.108.126402)
• '''GGA_C_REVTCA''': Tognetti, Cortona, Adamo (revised)
  • V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 460, 536 (2008) (doi: 10.1016/j.cplett.2008.06.032)
• '''GGA_C_RGE2''': Regularized PBE
  • A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, J. Chem. Theory Comput. 5, 763 (2009) (doi: 10.1021/ct8005369)
• '''GGA_C_SOGGA11''': Second-order generalized gradient approximation 2011
  • R. Peverati, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. Lett. 2, 1991 (2011) (doi: 10.1021/jz200616w)
• '''GGA_C_SOGGA11_X''': To be used with HYB_GGA_X_SOGGA11_X
  • R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011) (doi: 10.1063/1.3663871)
• '''GGA_C_SPBE''': PBE correlation to be used with the SSB exchange
  • M. Swart, M. Solà, and F. M. Bickelhaupt, J. Chem. Phys. 131, 094103 (2009) (doi: 10.1063/1.3213193)
• '''GGA_C_TCA''': Tognetti, Cortona, Adamo
  • V. Tognetti, P. Cortona, and C. Adamo, J. Chem. Phys. 128, 034101 (2008) (doi: 10.1063/1.2816137)
• '''GGA_C_VPBE''': variant PBE
  • 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)
• '''GGA_C_WI''': Wilson & Ivanov
  • 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)
• '''GGA_C_WI0''': Wilson & Ivanov initial version
  • 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)
• '''GGA_C_WL''': Wilson & Levy
  • L. C. Wilson and M. Levy, Phys. Rev. B 41, 12930 (1990) (doi: 10.1103/PhysRevB.41.12930)
• '''GGA_C_XPBE''': Extended PBE by Xu & Goddard III
  • X. Xu and W. A. Goddard, J. Chem. Phys. 121, 4068 (2004) (doi: 10.1063/1.1771632)
• '''GGA_C_ZPBEINT''': spin-dependent gradient correction to PBEint
  • L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 84, 233103 (2011) (doi: 10.1103/PhysRevB.84.233103)
• '''GGA_C_ZPBESOL''': spin-dependent gradient correction to PBEsol
  • L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 84, 233103 (2011) (doi: 10.1103/PhysRevB.84.233103)

GGA exchange-correlation

• '''GGA_C_GAM''': GAM functional from Minnesota
  • H. S. Yu, W. Zhang, P. Verma, X. He, and D. G. Truhlar, Phys. Chem. Chem. Phys. 17, 12146 (2015) (doi: 10.1039/C5CP01425E)
• '''GGA_XC_B97''': Becke 97
  • A. D. Becke, J. Chem. Phys. 107, 8554 (1997) (doi: 10.1063/1.475007)
• '''GGA_XC_B97_1''': Becke 97-1
  • F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi: 10.1063/1.477267)
• '''GGA_XC_B97_2''': Becke 97-2
  • P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001) (doi: 10.1063/1.1412605)
• '''GGA_XC_B97_3''': Becke 97-3
  • T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005) (doi: 10.1063/1.2061227)
• '''GGA_XC_B97_D''': Becke 97-D
  • S. Grimme, J. Comput. Chem. 27, 1787 (2006) (doi: 10.1002/jcc.20495)
• '''GGA_XC_B97_GGA1''': Becke 97 GGA-1
  • A. J. Cohen and N. C. Handy, Chem. Phys. Lett. 316, 160 (2000) (doi: 10.1016/S0009-2614(99)01273-7)
• '''GGA_XC_B97_K''': Boese-Martin for Kinetics
  • A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004) (doi: 10.1063/1.1774975)
• '''GGA_XC_EDF1''': EDF1
  • 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)
• '''GGA_XC_HCTH_120''': HCTH/120
  • A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000) (doi: 10.1063/1.480732)
• '''GGA_XC_HCTH_147''': HCTH/147
  • A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000) (doi: 10.1063/1.480732)
• '''GGA_XC_HCTH_407''': HCTH/407
  • A. D. Boese and N. C. Handy, J. Chem. Phys. 114, 5497 (2001) (doi: 10.1063/1.1347371)
• '''GGA_XC_HCTH_407P''': HCTH/407+
  • A. D. Boese, A. Chandra, J. M. L. Martin, and D. Marx, J. Chem. Phys. 119, 5965 (2003) (doi: 10.1063/1.1599338)
• '''GGA_XC_HCTH_93''': HCTH/93
  • F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi: 10.1063/1.477267)
• '''GGA_XC_HCTH_A''': HCTH-A
  • F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi: 10.1063/1.477267)
• '''GGA_XC_HCTH_P14''': HCTH p=1/4
  • G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001) (doi: 10.1063/1.1342776)
• '''GGA_XC_HCTH_P76''': HCTH p=7/6
  • G. Menconi, P. J. Wilson, and D. J. Tozer, J. Chem. Phys. 114, 3958 (2001) (doi: 10.1063/1.1342776)
• '''GGA_XC_KT2''': Keal and Tozer, version 2
  • T. W. Keal and D. J. Tozer, J. Chem. Phys. 119, 3015 (2003) (doi: 10.1063/1.1590634)
• '''GGA_XC_MOHLYP''': Functional for organometallic chemistry
  • N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005) (doi: 10.1021/jp0539223)
• '''GGA_XC_MOHLYP2''': Functional for barrier heights
  • J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009) (doi: 10.1021/ct800568m)
• '''GGA_XC_MPWLYP1W''': mPWLYP1w
  • E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi: 10.1021/jp052436c)
• '''GGA_XC_OBLYP_D''': oBLYP-D functional of Goerigk and Grimme
  • L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi: 10.1021/ct900489g)
• '''GGA_XC_OPBE_D''': oBLYP-D functional of Goerigk and Grimme
  • L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi: 10.1021/ct900489g)
• '''GGA_XC_OPWLYP_D''': oPWLYP-D functional of Goerigk and Grimme
  • L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi: 10.1021/ct900489g)
• '''GGA_XC_PBE1W''': PBE1W
  • E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi: 10.1021/jp052436c)
• '''GGA_XC_PBELYP1W''': PBELYP1W
  • E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi: 10.1021/jp052436c)
• '''GGA_XC_SB98_1A''': SB98 (1a)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''GGA_XC_SB98_1B''': SB98 (1b)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''GGA_XC_SB98_1C''': SB98 (1c)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''GGA_XC_SB98_2A''': SB98 (2a)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''GGA_XC_SB98_2B''': SB98 (2b)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''GGA_XC_SB98_2C''': SB98 (2c)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''GGA_XC_TH1''': Tozer and Handy v. 1
  • D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998) (doi: 10.1063/1.475638)
• '''GGA_XC_TH2''': Tozer and Handy v. 2
  • D. J. Tozer and N. C. Handy, J. Phys. Chem. A 102, 3162 (1998) (doi: 10.1021/jp980259s)
• '''GGA_XC_TH3''': Tozer and Handy v. 3
  • N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) (doi: 10.1080/002689798167863)
• '''GGA_XC_TH4''': Tozer and Handy v. 4
  • N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) (doi: 10.1080/002689798167863)
• '''GGA_XC_TH_FC''': Tozer and Handy v. FC
  • D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi: 10.1016/S0009-2614(97)00586-1)
• '''GGA_XC_TH_FCFO''': Tozer and Handy v. FCFO
  • D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi: 10.1016/S0009-2614(97)00586-1)
• '''GGA_XC_TH_FCO''': Tozer and Handy v. FCO
  • D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi: 10.1016/S0009-2614(97)00586-1)
• '''GGA_XC_TH_FL''': Tozer and Handy v. FL
  • D. J. Tozer, N. C. Handy, and W. H. Green, Chem. Phys. Lett. 273, 183 (1997) (doi: 10.1016/S0009-2614(97)00586-1)
• '''GGA_XC_VV10''': Vydrov and Van Voorhis
  • O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) (doi: 10.1063/1.3521275)
• '''GGA_XC_WB97''': wB97 worker function
  • J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918)
• '''GGA_XC_WB97X''': wB97X worker function
  • J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918)
• '''GGA_XC_WB97X_D''': wB97D worker function
  • J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008) (doi: 10.1039/B810189B)
• '''GGA_XC_WB97X_V''': wB97X worker function
  • N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014) (doi: 10.1039/C3CP54374A)
• '''GGA_XC_XLYP''': XLYP
  • X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi: 10.1073/pnas.0308730100)

GGA kinetic

• '''GGA_K_ABSP1''': gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
  • 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)
• '''GGA_K_ABSP2''': gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
  • 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)
• '''GGA_K_APBE''': mu fixed from the semiclassical neutral atom
  • L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi: 10.1103/PhysRevLett.106.186406)
• '''GGA_K_APBEINT''': interpolated version of APBE
  • S. Laricchia, E. Fabiano, L. A. Constantin, and F. D. Sala, J. Chem. Theory Comput. 7, 2439 (2011) (doi: 10.1021/ct200382w)
• '''GGA_K_BALTIN''': TF-lambda-vW form by Baltin (l = 5/9)
  • R. Baltin, Z. Naturforsch. A 27, 1176 (1972)
• '''GGA_K_DK''': DePristo and Kress
  • A. E. DePristo and J. D. Kress, Phys. Rev. A 35, 438 (1987) (doi: 10.1103/PhysRevA.35.438)
• '''GGA_K_ERNZERHOF''': Ernzerhof
  • M. Ernzerhof, J. Mol. Struct.: THEOCHEM 501--502, 59 (2000) (doi: 10.1016/S0166-1280(99)00414-5)
• '''GGA_K_FR_B88''': Fuentealba & Reyes (B88 version)
  • P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi: 10.1016/0009-2614(94)01321-L)
• '''GGA_K_FR_PW86''': Fuentealba & Reyes (PW86 version)
  • P. Fuentealba and O. Reyes, Chem. Phys. Lett. 232, 31 (1995) (doi: 10.1016/0009-2614(94)01321-L)
• '''GGA_K_GE2''': Second-order gradient expansion of the kinetic energy density
  • A. S. Kompaneets and E. S. Pavlovskii, Zh. Eksp. Teor. Fiz. 31, 427 (1956), [J. Exp. Theor. Phys. 4, 328 (1957)]
  • D. A. Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957), [J. Exp. Theor. Phys. 5, 64 (1957)]
• '''GGA_K_GOLDEN''': TF-lambda-vW form by Golden (l = 13/45)
  • S. Golden, Phys. Rev. 105, 604 (1957) (doi: 10.1103/PhysRev.105.604)
• '''GGA_K_GP85''': gamma-TFvW form by Ghosh and Parr
  • S. K. Ghosh and R. G. Parr, J. Chem. Phys. 82, 3307 (1985) (doi: 10.1063/1.448229)
• '''GGA_K_GR''': gamma-TFvW form by Gazquez and Robles
  • J. L. G'azquez and J. Robles, J. Chem. Phys. 76, 1467 (1982) (doi: 10.1063/1.443107)
• '''GGA_K_LC94''': Lembarki & Chermette
  • A. Lembarki and H. Chermette, Phys. Rev. A 50, 5328 (1994) (doi: 10.1103/PhysRevA.50.5328)
• '''GGA_K_LIEB''': TF-lambda-vW form by Lieb (l = 0.185909191)
  • E. H. Lieb, Rev. Mod. Phys. 53, 603 (1981) (doi: 10.1103/RevModPhys.53.603)
• '''GGA_K_LLP''': Becke 88
  • H. Lee, C. Lee, and R. G. Parr, Phys. Rev. A 44, 768 (1991) (doi: 10.1103/PhysRevA.44.768)
• '''GGA_K_LUDENA''': gamma-TFvW form by Ludena
  • E. V. Ludeña, in Cond. Matt. Theor., Vol. 1, edited by F. B. Malik (Plenum, New York, 1986) p. 183
• '''GGA_K_MEYER''': Meyer, Wang, and Young
  • A. Meyer, G. C. Wang, and W. H. Young, Z. Naturforsch. A 31, 898 (1976)
• '''GGA_K_OL1''': Ou-Yang and Levy v.1
  • H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991) (doi: 10.1002/qua.560400309)
• '''GGA_K_OL2''': Ou-Yang and Levy v.2
  • H. Ou-Yang and M. Levy, Int. J. Quantum Chem. 40, 379 (1991) (doi: 10.1002/qua.560400309)
• '''GGA_K_PEARSON''': Pearson 1992
  • D. J. Lacks and R. G. Gordon, J. Chem. Phys. 100, 4446 (1994) (doi: 10.1063/1.466274)
  • E. W. Pearson and R. G. Gordon, J. Chem. Phys. 82, 881 (1985) (doi: 10.1063/1.448516)
  • E. W. Pearson, Theory and application of the electron gas model, Ph.D. thesis, Harvard University (1983)
• '''GGA_K_PERDEW''': Perdew
  • J. P. Perdew, Phys. Lett. A 165, 79 (1992) (doi: 10.1016/0375-9601(92)91058-Y)
• '''GGA_K_REVAPBE''': revised APBE
  • L. A. Constantin, E. Fabiano, S. Laricchia, and F. D. Sala, Phys. Rev. Lett. 106, 186406 (2011) (doi: 10.1103/PhysRevLett.106.186406)
• '''GGA_K_REVAPBEINT''': interpolated version of revAPBE
  • S. Laricchia, E. Fabiano, L. A. Constantin, and F. D. Sala, J. Chem. Theory Comput. 7, 2439 (2011) (doi: 10.1021/ct200382w)
• '''GGA_K_TFVW''': Thomas-Fermi plus von Weiszaecker correction
  • C. F. von Weizsäcker, Z. Phys. 96, 431 (1935) (doi: 10.1007/BF01337700)
• '''GGA_K_THAKKAR''': Thakkar 1992
  • A. J. Thakkar, Phys. Rev. A 46, 6920 (1992) (doi: 10.1103/PhysRevA.46.6920)
• '''GGA_K_TW1''': Tran and Wesolowski set 1 (Table II)
  • F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi: 10.1002/qua.10306)
• '''GGA_K_TW2''': Tran and Wesolowski set 2 (Table II)
  • F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi: 10.1002/qua.10306)
• '''GGA_K_TW3''': Tran and Wesolowski set 3 (Table II)
  • F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi: 10.1002/qua.10306)
• '''GGA_K_TW4''': Tran and Wesolowski set 4 (Table II)
  • F. Tran and T. A. Wesołowski, Int. J. Quantum Chem. 89, 441 (2002) (doi: 10.1002/qua.10306)
• '''GGA_K_VJKS''': Vitos, Johansson, Kollar, and Skriver
  • L. Vitos, B. Johansson, J. Koll'ar, and H. L. Skriver, Phys. Rev. A 61, 052511 (2000) (doi: 10.1103/PhysRevA.61.052511)
• '''GGA_K_VSK''': Vitos, Skriver, and Kollar
  • L. Vitos, H. L. Skriver, and J. Koll'ar, Phys. Rev. B 57, 12611 (1998) (doi: 10.1103/PhysRevB.57.12611)
• '''GGA_K_VW''': von Weiszaecker correction to Thomas-Fermi
  • C. F. von Weizsäcker, Z. Phys. 96, 431 (1935) (doi: 10.1007/BF01337700)
• '''GGA_K_YT65''': TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
  • K. Yonei and Y. Tomishima, J. Phys. Soc. Jpn. 20, 1051 (1965) (doi: 10.1143/JPSJ.20.1051)

HF functionals

Hartree fock

• '''HF_X''': Hartree-Fock exchange

Optimized Effective Potential

• '''OEP_EXX''': Exact exchange in the Optimized Effective potential approximation. The exact approximation depends on the kind of OEP approximation (KLI,...)

hybrid GGA functionals

hybrid GGA exchange

• '''HYB_GGA_X_N12_SX''': Worker for hyb_gga_x_n12_sx
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A)
• '''HYB_GGA_X_SOGGA11_X''': Hybrid based on SOGGA11 form
  • R. Peverati and D. G. Truhlar, J. Chem. Phys. 135, 191102 (2011) (doi: 10.1063/1.3663871)

hybrid GGA exchange-correlation

• '''HYB_GGA_XC_B1LYP''': B1LYP
  • C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997) (doi: 10.1016/S0009-2614(97)00651-9)
• '''HYB_GGA_XC_B1PW91''': B1PW91
  • C. Adamo and V. Barone, Chem. Phys. Lett. 274, 242 (1997) (doi: 10.1016/S0009-2614(97)00651-9)
• '''HYB_GGA_XC_B1WC''': B1WC
  • 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)
• '''HYB_GGA_XC_B3LYP''': B3LYP
  • P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (doi: 10.1021/j100096a001)
• '''HYB_GGA_XC_B3LYP5''': B3LYP with VWN functional 5 instead of RPA
  • P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994) (doi: 10.1021/j100096a001)
• '''HYB_GGA_XC_B3LYPS''': B3LYP*
  • M. Reiher, O. Salomon, and B. A. Hess, Theor. Chem. Acc. 107, 48 (2001) (doi: 10.1007/s00214-001-0300-3)
• '''HYB_GGA_XC_B3P86''': B3P86
  • Defined through Gaussian implementation
• '''HYB_GGA_XC_B3PW91''': The original (ACM, B3PW91) hybrid of Becke
  • A. D. Becke, J. Chem. Phys. 98, 5648 (1993) (doi: 10.1063/1.464913)
• '''HYB_GGA_XC_B97''': Becke 97
  • A. D. Becke, J. Chem. Phys. 107, 8554 (1997) (doi: 10.1063/1.475007)
• '''HYB_GGA_XC_B97_1''': Becke 97-1
  • F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998) (doi: 10.1063/1.477267)
• '''HYB_GGA_XC_B97_2''': Becke 97-2
  • P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001) (doi: 10.1063/1.1412605)
• '''HYB_GGA_XC_B97_3''': Becke 97-3
  • T. W. Keal and D. J. Tozer, J. Chem. Phys. 123, 121103 (2005) (doi: 10.1063/1.2061227)
• '''HYB_GGA_XC_B97_K''': Boese-Martin for Kinetics
  • A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004) (doi: 10.1063/1.1774975)
• '''HYB_GGA_XC_BHANDH''': BHandH
  • A. D. Becke, J. Chem. Phys. 98, 1372 (1993) (doi: 10.1063/1.464304)
  • Defined through Gaussian implementation
• '''HYB_GGA_XC_BHANDHLYP''': BHandHLYP
  • A. D. Becke, J. Chem. Phys. 98, 1372 (1993) (doi: 10.1063/1.464304)
  • Defined through Gaussian implementation
• '''HYB_GGA_XC_CAM_B3LYP''': CAM version of B3LYP
  • T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004) (doi: 10.1016/j.cplett.2004.06.011)
• '''HYB_GGA_XC_CAMY_B3LYP''': CAMY version of B3LYP
  • M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012) (doi: 10.1021/ct300006h)
• '''HYB_GGA_XC_CAMY_BLYP''': CAMY version of BLYP
  • Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008) (doi: 10.1016/j.cplett.2008.07.103)
• '''HYB_GGA_XC_EDF2''': EDF2
  • C. Y. Lin, M. W. George, and P. M. W. Gill, Australian Journal of Chemistry 57, 365 (2004) (doi: 10.1071/CH03263)
• '''HYB_GGA_XC_HJS_B88''': HJS hybrid screened exchange B88 version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''HYB_GGA_XC_HJS_B97X''': HJS hybrid screened exchange B97x version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''HYB_GGA_XC_HJS_PBE''': HJS hybrid screened exchange PBE version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''HYB_GGA_XC_HJS_PBE_SOL''': HJS hybrid screened exchange PBE_SOL version
  • T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. 128, 194105 (2008) (doi: 10.1063/1.2921797)
• '''HYB_GGA_XC_HPBEINT''': hPBEint
  • E. Fabiano, L. A. Constantin, and F. Della Sala, Int. J. Quantum Chem. 113, 673 (2013) (doi: 10.1002/qua.24042)
• '''HYB_GGA_XC_HSE03''': HSE03
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060)
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597)
• '''HYB_GGA_XC_HSE06''': HSE06
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) (doi: 10.1063/1.1564060)
  • J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006) (doi: 10.1063/1.2204597)
  • A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006) (doi: 10.1063/1.2404663)
• '''HYB_GGA_XC_LC_VV10''': Vydrov and Van Voorhis
  • O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) (doi: 10.1063/1.3521275)
• '''HYB_GGA_XC_LCY_BLYP''': LCY version of BLYP
  • Y. Akinaga and S. Ten-no, Chem. Phys. Lett. 462, 348 (2008) (doi: 10.1016/j.cplett.2008.07.103)
  • M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013) (doi: 10.1021/ct301112m)
• '''HYB_GGA_XC_LCY_PBE''': LCY version of PBE
  • M. Seth and T. Ziegler, J. Chem. Theory Comput. 8, 901 (2012) (doi: 10.1021/ct300006h)
  • M. Seth, T. Ziegler, M. Steinmetz, and S. Grimme, J. Chem. Theory Comput. 9, 2286 (2013) (doi: 10.1021/ct301112m)
• '''HYB_GGA_XC_LRC_WPBE''': LRC-wPBE
  • M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (doi: 10.1063/1.3073302)
• '''HYB_GGA_XC_LRC_WPBEH''': LRC-wPBEh
  • M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009) (doi: 10.1063/1.3073302)
• '''HYB_GGA_XC_MB3LYP_RC04''': B3LYP with RC04 LDA
  • V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. 439, 381 (2007) (doi: 10.1016/j.cplett.2007.03.081)
• '''HYB_GGA_XC_MPW1K''': mPW1K
  • B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A 104, 4811 (2000) (doi: 10.1021/jp000497z)
• '''HYB_GGA_XC_MPW1PW''': mPW1PW
  • C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi: 10.1063/1.475428)
• '''HYB_GGA_XC_MPW3LYP''': MPW3LYP
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi: 10.1021/jp048147q)
• '''HYB_GGA_XC_MPW3PW''': MPW3PW of Adamo & Barone
  • C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998) (doi: 10.1063/1.475428)
• '''HYB_GGA_XC_MPWLYP1M''': MPW with 1 par. for metals/LYP
  • N. E. Schultz, Y. Zhao, and D. G. Truhlar, J. Phys. Chem. A 109, 11127 (2005) (doi: 10.1021/jp0539223)
• '''HYB_GGA_XC_O3LYP''': O3LYP
  • A. J. Cohen and N. C. Handy, Mol. Phys. 99, 607 (2001) (doi: 10.1080/00268970010023435)
• '''HYB_GGA_XC_PBE0_13''': PBE0-1/3
  • P. Cortona, J. Chem. Phys. 136, 086101 (2012) (doi: 10.1063/1.3690462)
• '''HYB_GGA_XC_PBEH''': PBEH (PBE0)
  • C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) (doi: 10.1063/1.478522)
  • M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) (doi: 10.1063/1.478401)
• '''HYB_GGA_XC_REVB3LYP''': Revised B3LYP
  • L. Lu, H. Hu, H. Hou, and B. Wang, Comput. Theor. Chem. 1015, 64 (2013) (doi: 10.1016/j.comptc.2013.04.009)
• '''HYB_GGA_XC_SB98_1A''': SB98 (1a)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''HYB_GGA_XC_SB98_1B''': SB98 (1b)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''HYB_GGA_XC_SB98_1C''': SB98 (1c)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''HYB_GGA_XC_SB98_2A''': SB98 (2a)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''HYB_GGA_XC_SB98_2B''': SB98 (2b)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''HYB_GGA_XC_SB98_2C''': SB98 (2c)
  • H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998) (doi: 10.1063/1.476438)
• '''HYB_GGA_XC_TUNED_CAM_B3LYP''': CAM version of B3LYP, tuned for excitations and properties
  • 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)
• '''HYB_GGA_XC_WB97''': wB97 range-separated functional
  • J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918)
• '''HYB_GGA_XC_WB97X''': wB97X range-separated functional
  • J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008) (doi: 10.1063/1.2834918)
• '''HYB_GGA_XC_WB97X_D''': wB97X-D range-separated functional to be used with additional empirical dispersion
  • J.-D. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008) (doi: 10.1039/B810189B)
• '''HYB_GGA_XC_WB97X_V''': wB97X-V range-separated functional
  • N. Mardirossian and M. Head-Gordon, Phys. Chem. Chem. Phys. 16, 9904 (2014) (doi: 10.1039/C3CP54374A)
• '''HYB_GGA_XC_X3LYP''': X3LYP
  • X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A. 101, 2673 (2004) (doi: 10.1073/pnas.0308730100)

meta-GGA functionals

meta-GGA exchange

• '''MGGA_X_2D_PRHG07''': Pittalis-Rasanen-Helbig-Gross 2007
  • S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007) (doi: 10.1103/PhysRevB.76.235314)
• '''MGGA_X_2D_PRHG07_PRP10''': PRHG07 with Pittalis-Rasanen-Proetto 2010 correction
  • S. Pittalis, E. Räsänen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007) (doi: 10.1103/PhysRevB.76.235314)
  • S. Pittalis, E. Räsänen, and C. R. Proetto, Phys. Rev. B 81, 115108 (2010) (doi: 10.1103/PhysRevB.81.115108)
• '''MGGA_X_BJ06''': Becke & Johnson 06
  • A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006) (doi: 10.1063/1.2213970)
• '''MGGA_X_BLOC''': functional with balanced localization
  • L. A. Constantin, E. Fabiano, and F. D. Sala, J. Chem. Theory Comput. 9, 2256 (2013) (doi: 10.1021/ct400148r)
• '''MGGA_X_BR89''': Becke-Roussel 89
  • A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989) (doi: 10.1103/PhysRevA.39.3761)
• '''MGGA_X_GVT4''': GVT4 (X part of VSXC)
  • T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998) (doi: 10.1063/1.476577)
• '''MGGA_X_LTA''': Local tau approximation
  • M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 111, 911 (1999) (doi: 10.1063/1.479374)
• '''MGGA_X_M05''': Worker for hyb_mgga_xc_m05
  • Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi: 10.1063/1.2126975)
• '''MGGA_X_M05_2X''': Worker for hyb_mgga_xc_m05_2x
  • Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006) (doi: 10.1021/ct0502763)
• '''MGGA_X_M06''': Worker for hyb_mgga_xc_m06
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''MGGA_X_M06_2X''': Worker for hyb_mgga_m06_2x
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''MGGA_X_M06_HF''': Worker for hyb_mgga_xc_m06_hf
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi: 10.1021/jp066479k)
• '''MGGA_X_M06_L''': Minnesota M06-L functional
  • Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006) (doi: 10.1063/1.2370993)
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''MGGA_X_M08_HX''': Worker for hyb_mgga_x_m08_hx
  • Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v)
• '''MGGA_X_M08_SO''': Worker for hyb_mgga_x_m08_so
  • Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v)
• '''MGGA_X_M11''': Worker for hyb_mgga_xc_m11
  • R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011) (doi: 10.1021/jz201170d)
• '''MGGA_X_M11_L''': Minnesota M11-L exchange functional
  • R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012) (doi: 10.1021/jz201525m)
• '''MGGA_X_MBEEF''': mBEEF exchange
  • J. Wellendorff, K. T. Lundgaard, K. W. Jacobsen, and T. Bligaard, J. Chem. Phys. 140, 144107 (2014) (doi: 10.1063/1.4870397)
• '''MGGA_X_MBEEFVDW''': mBEEF-vdW exchange
  • K. T. Lundgaard, J. Wellendorff, K. W. Jacobsen, and T. Bligaard,
• '''MGGA_X_MK00''': Exchange for accurate virtual orbital energies
  • F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000) (doi: 10.1063/1.481298)
• '''MGGA_X_MK00B''': Exchange for accurate virtual orbital energies (v. B)
  • F. R. Manby and P. J. Knowles, J. Chem. Phys. 112, 7002 (2000) (doi: 10.1063/1.481298)
• '''MGGA_X_MN12_L''': Minnesota MN12-L functional
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi: 10.1039/C2CP42025B)
• '''MGGA_X_MN12_SX''': Worker for hyb_mgga_x_mn12_sx
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A)
• '''MGGA_X_MODTPSS''': Modified Tao, Perdew, Staroverov & Scuseria
  • 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)
• '''MGGA_X_MS0''': MS exchange of Sun, Xiao, and Ruzsinszky
  • J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012) (doi: 10.1063/1.4742312)
• '''MGGA_X_MS1''': MS1 exchange of Sun, et al
  • 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)
• '''MGGA_X_MS2''': MS2 exchange of Sun, et al
  • 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)
• '''MGGA_X_MVS''': MVS exchange of Sun, Perdew, and Ruzsinszky
  • J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015) (doi: 10.1073/pnas.1423145112)
• '''MGGA_X_PKZB''': Perdew, Kurth, Zupan, and Blaha
  • J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999) (doi: 10.1103/PhysRevLett.82.2544)
• '''MGGA_X_REVTPSS''': revised Tao, Perdew, Staroverov & Scuseria
  • 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)
  • 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)
• '''MGGA_X_RPP09''': Rasanen, Pittalis & Proetto 09
  • E. Räsänen, S. Pittalis, and C. R. Proetto, J. Chem. Phys. 132, 044112 (2010) (doi: 10.1063/1.3300063)
• '''MGGA_X_TAU_HCTH''': tau-HCTH
  • A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002) (doi: 10.1063/1.1476309)
• '''MGGA_X_TB09''': Tran & Blaha 09
  • F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009) (doi: 10.1103/PhysRevLett.102.226401)
• '''MGGA_X_TPSS''': Tao, Perdew, Staroverov & Scuseria
  • J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003) (doi: 10.1103/PhysRevLett.91.146401)
  • J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004) (doi: 10.1063/1.1665298)
• '''MGGA_X_SCAN''': SCAN exchange of Sun, Ruzsinszky, and Perdew
  • J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015) (doi: 10.1103/PhysRevLett.115.036402)

meta-GGA correlation

• '''MGGA_C_BC95''': Becke correlation 95
  • A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi: 10.1063/1.470829)
• '''MGGA_C_CC06''': Cancio and Chou 2006
  • A. C. Cancio and M. Y. Chou, Phys. Rev. B 74, 081202 (2006) (doi: 10.1103/PhysRevB.74.081202)
• '''MGGA_C_CS''': Colle and Salvetti
  • R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975) (doi: 10.1007/BF01028401)
• '''MGGA_C_DLDF''': Dispersionless Density Functional
  • K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009) (doi: 10.1103/PhysRevLett.103.263201)
• '''MGGA_C_M05''': Worker for hyb_mgga_xc_m05
  • Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi: 10.1063/1.2126975)
• '''MGGA_C_M05_2X''': Worker for hyb_mgga_xc_m05_2x
  • Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006) (doi: 10.1021/ct0502763)
• '''MGGA_C_M06''': Worker for hyb_mgga_xc_m06
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''MGGA_C_M06_2X''': Worker for hyb_mgga_xc_m06_2x
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''MGGA_C_M06_HF''': Worker for hyb_mgga_xc_m06_hf
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi: 10.1021/jp066479k)
• '''MGGA_C_M06_L''': Minnesota M06-L functional
  • Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006) (doi: 10.1063/1.2370993)
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''MGGA_C_M08_HX''': Worker for hyb_mgga_xc_m08_hx
  • Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v)
• '''MGGA_C_M08_SO''': Worker for hyb_mgga_xc_m08_so
  • Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v)
• '''MGGA_C_M11''': Worker for hyb_mgga_xc_m11
  • R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011) (doi: 10.1021/jz201170d)
• '''MGGA_C_M11_L''': Minnesota M11-L correlation functional
  • R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 3, 117 (2012) (doi: 10.1021/jz201525m)
• '''MGGA_C_MN12_L''': Minnesota MN12-L correlation functional
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 13171 (2012) (doi: 10.1039/C2CP42025B)
• '''MGGA_C_MN12_SX''': Worker for hyb_mgga_xc_mn12_sx
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A)
• '''MGGA_C_PKZB''': Perdew, Kurth, Zupan, and Blaha
  • J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999) (doi: 10.1103/PhysRevLett.82.2544)
• '''MGGA_C_REVTPSS''': revised TPSS correlation
  • 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)
  • 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)
• '''MGGA_C_TPSS''': Tao, Perdew, Staroverov & Scuseria
  • J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003) (doi: 10.1103/PhysRevLett.91.146401)
  • J. P. Perdew, J. Tao, V. N. Staroverov, and G. E. Scuseria, J. Chem. Phys. 120, 6898 (2004) (doi: 10.1063/1.1665298)
• '''MGGA_C_TPSSLOC''': Semilocal dynamical correlation
  • L. A. Constantin, E. Fabiano, and F. D. Sala, Phys. Rev. B 86, 035130 (2012) (doi: 10.1103/PhysRevB.86.035130)
• '''MGGA_C_VSXC''': VSXC (correlation part)
  • T. V. Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998) (doi: 10.1063/1.476577)
• '''MGGA_C_SCAN''': SCAN correlation of Sun, Ruzsinszky, and Perdew
  • J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015) (doi: 10.1103/PhysRevLett.115.036402)

meta-GGA exchange-correlation

• '''MGGA_XC_B97M_V''': B97M-V exchange-correlation functional
  • N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 142, 074111 (2015) (doi: 10.1063/1.4907719)
• '''MGGA_XC_OTPSS_D''': oTPSS-D functional of Goerigk and Grimme
  • L. Goerigk and S. Grimme, J. Chem. Theory Comput. 6, 107 (2010) (doi: 10.1021/ct900489g)
• '''MGGA_XC_TPSSLYP1W''': TPSSLYP1W
  • E. E. Dahlke and D. G. Truhlar, J. Phys. Chem. B 109, 15677 (2005) (doi: 10.1021/jp052436c)
• '''MGGA_XC_ZLP''': Zhao, Levy & Parr, Eq. (21)
  • Q. Zhao, M. Levy, and R. G. Parr, Phys. Rev. A 47, 918 (1993) (doi: 10.1103/PhysRevA.47.918)

hybrid meta-GGA functionals

hybrid meta-GGA exchange

• '''HYB_MGGA_X_DLDF''': Dispersionless Density Functional
  • K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009) (doi: 10.1103/PhysRevLett.103.263201)
• '''HYB_MGGA_X_MN12_SX''': Minnesota MN12-SX hybrid functional
  • R. Peverati and D. G. Truhlar, Phys. Chem. Chem. Phys. 14, 16187 (2012) (doi: 10.1039/C2CP42576A)
• '''HYB_MGGA_X_MS2H''': MS2 hybrid exchange of Sun, et al
  • 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)
• '''HYB_MGGA_X_MVSH''': MVSh hybrid exchange functional
  • J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015) (doi: 10.1073/pnas.1423145112)

hybrid meta-GGA exchange-correlation

• '''HYB_MGGA_XC_B86B95''': Mixture of B86 with BC95
  • A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi: 10.1063/1.470829)
• '''HYB_MGGA_XC_B88B95''': Mixture of B88 with BC95 (B1B95)
  • A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi: 10.1063/1.470829)
• '''HYB_MGGA_XC_BB1K''': Mixture of B88 with BC95 from Zhao and Truhlar
  • Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 2715 (2004) (doi: 10.1021/jp049908s)
• '''HYB_MGGA_XC_M05''': Minnesota M05 functional
  • Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005) (doi: 10.1063/1.2126975)
• '''HYB_MGGA_XC_M05_2X''': Minnesota M05-2X functional
  • Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006) (doi: 10.1021/ct0502763)
• '''HYB_MGGA_XC_M06''': Minnesota M06 functional
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''HYB_MGGA_XC_M06_2X''': Minnesota M06-2X functional
  • Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) (doi: 10.1007/s00214-007-0310-x)
• '''HYB_MGGA_XC_M06_HF''': Minnesota M06-HF functional
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 110, 13126 (2006) (doi: 10.1021/jp066479k)
• '''HYB_MGGA_XC_M08_HX''': Minnesota M08-HX hybrid functional
  • Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v)
• '''HYB_MGGA_XC_M08_SO''': Minnesota M08-SO hybrid functional
  • Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 4, 1849 (2008) (doi: 10.1021/ct800246v)
• '''HYB_MGGA_XC_M11''': Minnesota M11 hybrid functional
  • R. Peverati and D. G. Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011) (doi: 10.1021/jz201170d)
• '''HYB_MGGA_XC_MPW1B95''': Mixture of mPW91 with BC95 from Zhao and Truhlar
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi: 10.1021/jp048147q)
• '''HYB_MGGA_XC_MPWB1K''': Mixture of mPW91 with BC95 for kinetics
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi: 10.1021/jp048147q)
• '''HYB_MGGA_XC_PW6B95''': Mixture of PW91 with BC95 from Zhao and Truhlar
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005) (doi: 10.1021/jp050536c)
• '''HYB_MGGA_XC_PW86B95''': Mixture of PW86 with BC95
  • A. D. Becke, J. Chem. Phys. 104, 1040 (1996) (doi: 10.1063/1.470829)
• '''HYB_MGGA_XC_PWB6K''': Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 109, 5656 (2005) (doi: 10.1021/jp050536c)
• '''HYB_MGGA_XC_REVTPSSH''': revTPSSh
  • G. I. Csonka, J. P. Perdew, and A. Ruzsinszky, J. Chem. Theory Comput. 6, 3688 (2010) (doi: 10.1021/ct100488v)
• '''HYB_MGGA_XC_TPSSH''': TPSSh
  • V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, J. Chem. Phys. 119, 12129 (2003) (doi: 10.1063/1.1626543)
• '''HYB_MGGA_XC_X1B95''': Mixture of X with BC95
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi: 10.1021/jp048147q)
• '''HYB_MGGA_XC_XB1K''': Mixture of X with BC95 for kinetics
  • Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004) (doi: 10.1021/jp048147q)

Functionals not in LibXC.

van der Waals correlation functionals

The full functionals, if their standard corresponding exhange functionals are used, are denoted as follows:

• vdW-DF: gga_x_pbe_r + vdw_c_df1
• vdW-DF2: gga_x_rpw86 + vdw_c_df2
• vdW-DF-CX: gga_x_lv_rpw86 + vdw_c_df_cx
• vdW-rVV10: GGA_X_RPW86 + VDW_C_RVV10

References:

• '''vdw_c_df1''': vdW-DF or van der Waals density-functional

  • 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)

• '''vdw_c_df2''': vdW-DF2 or van der Waals density-functional 2

  • K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010) (doi:10.1103/PhysRevB.82.081101)

• '''vdw_c_df_cx''': vdW-DF-CX or van der Waals density-functional with consistent exchange

  • P. Hyldgaard, K. Berland, and E. Schröder, Phys. Rev. B 90, 075148 (2014) (doi:10.1103/PhysRevB.89.035412)

• '''VDW_C_RVV10''': vdW-revised-VV10 or '''Nonlocal van der Waals density functional made simple and efficient'''

  • R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013) (doi:10.1103/PhysRevB.87.041108)

LDA functionals

LDA exchange

• '''LDA_X_KZK''': Finite-Size Correction
  • H. Kwee, S. Zhang, H. Krakauer Phys. Rev. Lett. 100, 126404 (2008) (doi:10.1103/PhysRevLett.100.126404)

LDA correlation

• '''LDA_C_KZK''': Finite-Size Correction
  • H. Kwee, S. Zhang, H. Krakauer Phys. Rev. Lett. 100, 126404 (2008) (doi:10.1103/PhysRevLett.100.126404)

GGA functionals

GGA exchange

• '''GGA_X_OPTB86_VDW''': opt-Becke 86 for vdW
  • J. Klime\v{s}, D. R. Bowler, and A. Michaelides, PRB 83, 195131 (2011) (doi:10.1103/PhysRevB.83.195131)

hybrid GGA functionals

hybrid GGA exchange-correlation

• '''HYB_GGA_XC_GAU_PBE''': Gaussian-PBE
  • J. Song, K. Yamashita, K. Hirao, JCP 135, 071103 (2011) (doi:10.1063/1.3628522)