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*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: NH3
* Basis: ANO-S(DZ)
* Symmetry: Cs
* Features tested: SEW,SCF,RASSCF,ALASKA,SLAPAF,CASPT2,MOTRA,GUGA,MRCI
* Responsible person: B. O. Roos 041227
* Comments: Geometry optimization of NH3 plus CASPT2 and MRCI
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
 &SEWARD &END
Title
 NH3, pyramidal
Symmetry
 Y
PkThrs
1.0E-10
SDipole
Basis Set
N.ANO-S...3s2p.
N              -.0182465710         .0000000000         .1530787903
End of Basis
Basis set
H.ANO-S...2s.
H1             2.0029049346         .0000000000        -.7247443064
H2             -.9431621088        1.6403731641        -.7010927419
End of Basis
End of Input
*-------------------------------------------------------------------------------
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
 &SCF &END
Title
 NH3, pyramidal
Occupied
 4 1
Iterations
40
End of Input
>>>>>>>>>  endif <<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
 &RASSCF &END
Title
 NH3, pyramidal
Symmetry
1
Spin
1
Nactel
 8  0  0
CIROOT
  1  1
  1
INACTIVE ORBITALS
 1 0
RAS2 ORBITALS
 5 2
*LUMORB
ITER
40,20
CIMX
20
*print
*6 1 1 5 5 5 1 1 1 1
END OF INPUT
*-------------------------------------------------------------------------------
 &ALASKA &END
End of input
*-------------------------------------------------------------------------------
 &SLAPAF &END
Internal coordinates
r1 = Bond N H1
r2 = Bond N H2
t1 = Angle H1 N H2
t2 = Angle H2 N H2(Y)
Vary
b  = 1.0 r1 + 1.0 r2
a  = 1.0 t1 + 1.0 t2
Fixed
b  = 1.0 r1 - 1.0 r2
a  = 1.0 t1 - 1.0 t2
End of internal
Iterations
20
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
*-------------------------------------------------------------------------------
>>RM $Project.RasOrb
>>RM $Project.RunFile
*-------------------------------------------------------------------------------
 &SEWARD &END
Title
 NH3, pyramidal
Symmetry
 Y
PkThrs
1.0E-10
SDipole
Basis Set
N.ANO-S...3s2p.
N               .0000000000         .0000000000         .2421147853
End of Basis
Basis set
H.ANO-S...2s.
H1             1.7774473205         .0000000000        -.5649344992
H2             -.8887236786        1.5393145229        -.5649344990
End of Basis
End of Input
*-------------------------------------------------------------------------------
 &GUESSORB &END
End of Input
*-------------------------------------------------------------------------------
 &RASSCF &END
Title
 NH3, pyramidal
Symmetry
1
Spin
1
Nactel
 8  0  0
CIROOT
  1  1
  1
INACTIVE ORBITALS
 1 0
RAS2 ORBITALS
 5 2
LumOrb
ITER
40,20
CIMX
20
END OF INPUT
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 NH3
MaxIterations
20
IPEA
0.0
End of input
*-------------------------------------------------------------------------------
 &MOTRA &END
Title
 NH3
JobIph
End of input
*-------------------------------------------------------------------------------
 &GUGA &END
Title
 NH3
Electrons
    8
Spin
    1
Symmetry
    2
Inactive
    1    0
Active
    3    1
CiAll
    1
End of Input
*-------------------------------------------------------------------------------
 &MRCI &END
Title
NH3
SDCI
End of input
*-------------------------------------------------------------------------------
 &MRCI &END
Title
NH3
ACPF
End of input
*-------------------------------------------------------------------------------