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|
&SEWARD
coord
2
Angstrom
N 0.0 0.0 0.60
N 0.0 0.0 -0.60
basis
N.ano-rcc-VDZP
group
full
NODEleted
grid input
grid=ultrafine
end of grid input
NoCD
End of input
&RASSCF &END
LINEAR
nActEl
5 0 0
FROZen
0 0 0 0 0 0 0 0
INACTIVE
2 0 0 0 2 0 0 0
RAS2
3 3 3 0 1 1 1 0
DELEted
0 0 0 0 0 0 0 0
Symmetry
1
Spin
2
>>> COPY $Project.JobIph test.JobIph
&MCPDFT
FUNCtional=T:OPBE
GRADIENT
&SLAPAF
>>foreach DFT in (T:PBE, T:BLYP, T:LSDA)
>>> COPY test.JobIph JOBOLD
&RASSCF &END
LINEAR
JOBIPH
CIREstart
CIONLY
nActEl
5 0 0
FROZen
0 0 0 0 0 0 0 0
INACTIVE
2 0 0 0 2 0 0 0
RAS2
3 3 3 0 1 1 1 0
DELEted
0 0 0 0 0 0 0 0
FUNC
ROKS; $DFT
Symmetry
1
Spin
2
>>enddo
>>> COPY test.JobIph JOBIPH
&MCPDFT
FUNC=T:PBE
DFCF=1.25 0.5
GRADIENT
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> SEWARD_MLTPL1X="0.000003540755"/5
#> SEWARD_KINETIC="112142.572500000024"/5
#> SEWARD_ATTRACT="-3057.358965791671"/5
#> POTNUC="21.608069430547"/12
#> SEWARD_MLTPL1X="0.083954438573"/5
#> SEWARD_KINETIC="22.194561108180"/5
#> SEWARD_ATTRACT="-49.730514956292"/5
#>> 2
#> RASSCF_ITER="8"/8
#> E_RASSCF="-108.589012134438"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-1.170224379568"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.170224378177"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.340448757745"/5
#>> 3
#> DENS_TT="13"/6
#> DENS_A1="7"/6
#> DENS_B1="6"/6
#> DENS_A2="7.971223399368"/6
#> DENS_B2="5.028776568635"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-7.353782709333"/6
#> EXCHA_B="-5.447303363062"/6
#> CORR_E="-0.397735667049"/6
#> CASDFTE="-108.955396404855"/8
#>> 4
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-1.170224379568"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.170224378177"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.340448757745"/5
#>> 5
#> GRAD="0.167312089261"/6
#>> 6
#>> 7
#>> 8
#>> 9
#> DENS_TT="13"/6
#> DENS_A1="7"/6
#> DENS_B1="6"/6
#> DENS_A2="7.971223399368"/6
#> DENS_B2="5.028776568635"/6
#> EXCHA_A="-7.304933707449"/6
#> EXCHA_B="-5.425633826589"/6
#> CORR_E="-0.397735667049"/6
#> CASDFTE="-108.884877866498"/8
#>> 11
#> DENS_TT="13"/6
#> DENS_A1="7"/6
#> DENS_B1="6"/6
#> DENS_A2="7.971223399368"/6
#> DENS_B2="5.028776568635"/6
#> EXCHA_A="-7.347671061447"/6
#> EXCHA_B="-5.459037352971"/6
#> CORR_E="-0.432572279991"/6
#> CASDFTE="-108.995855359820"/8
#>> 13
#> DENS_TT="13"/6
#> DENS_A1="7"/6
#> DENS_B1="6"/6
#> DENS_A2="7.971223399375"/6
#> DENS_B2="5.028776568635"/6
#> EXCHA_A="-6.622025361050"/6
#> EXCHA_B="-4.856866689129"/6
#> CORR_E="-1.122266718745"/6
#> CASDFTE="-108.357733434335"/8
#>> 15
#> DENS_TT="13"/6
#> DENS_A1="7"/6
#> DENS_B1="6"/6
#> DENS_A2="7.971223399368"/6
#> DENS_B2="5.028776568635"/6
#> EXCH_F="1.250000000000"/6
#> CORR_F="0.500000000000"/6
#> EXCHA_A="-9.131167134312"/6
#> EXCHA_B="-6.782042283236"/6
#> CORR_E="-0.198867833525"/6
#> CASDFTE="-111.868651916484"/8
>>EOF
|
