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|
*-------------------------------------------------------------------------------
* Molecule: Benzene C6H6
* Basis: ANO
* Symmetry: D2h
* Features tested: CASSCF,RASSCF/RASPT2,HDF5
* Responsible person: S. Vancoillie
*-------------------------------------------------------------------------------
>> RM -FORCE TEST_HDF5
>> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
>> EXPORT MOLCAS_DRIVER=molcas
>> ENDIF
>> SHELL $MOLCAS_DRIVER have_feature hdf5 || touch TEST_HDF5
>> IF ( -FILE TEST_HDF5 )
>> EXIT 36
>> ENDIF
&GATEWAY
Title
Benzene, STO-3g Basis set
Coord
12
C1 -1.21689 -0.702573 0
C2 1.21689 -0.702573 0
C3 -1.21689 0.702573 0
C4 1.21689 0.702573 0
C5 0. -1.40514 0
C6 0. 1.40514 0
H1 -2.15418 -1.24371 0
H2 2.15418 -1.24371 0
H3 -2.15418 1.24371 0
H4 2.15418 1.24371 0
H5 0. -2.48743 0
H6 0. 2.48743 0
Basis = ANO-S-VDZ
NoCD
&SEWARD
&RASSCF
Symmetry = 1
Spin = 1
Nactel = 6 0 0
Inac = 6 4 5 3 0 0 0 0
Ras2 = 0 0 0 0 2 1 2 1
Iter = 20 100
>> RM $Project.RasOrb
>> RM $Project.JobIph
>> COPY $Project.rasscf.h5 start.h5
&RASSCF
FILE = start.h5
Symmetry = 1
Spin = 1
Nactel = 10 2 2
Inac = 5 4 5 2 0 0 0 0
Ras1 = 1 0 0 1 0 0 0 0
Ras2 = 0 0 0 0 2 1 2 1
Ras3 = 0 1 1 0 0 0 0 0
Iter = 20 100
>> RM $Project.RasOrb
>> RM $Project.JobIph
>> COPY $Project.rasscf.h5 start.h5
&RASSCF
FILE = start.h5
H5CI
*CIRE
Symmetry = 1
Spin = 1
Nactel = 10 2 2
Inac = 5 4 5 2 0 0 0 0
Ras1 = 1 0 0 1 0 0 0 0
Ras2 = 0 0 0 0 2 1 2 1
Ras3 = 0 1 1 0 0 0 0 0
Iter = 20 100
&CASPT2
>>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
#> POTNUC="202.272423170722"/12
#>> 2
#> POTNUC="202.272423170722"/12
#> SEWARD_MLTPL1X="-2.299847210011"/5
#> SEWARD_KINETIC="16.052871249668"/5
#> SEWARD_ATTRACT="-43.673950713993"/5
#>> 3
#> RASSCF_ITER="10"/8
#> E_RASSCF="-230.705864262419"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.036994566848"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.036782872932"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.073777439780"/5
#>> 4
#> RASSCF_ITER="15"/8
#> E_RASSCF="-230.725635528100"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.029742910261"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.029511826145"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.059254736406"/5
#>> 5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-230.725635532885"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.029829982252"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.029601025243"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.059431007495"/5
#>> 6
#> E_CASPT2="-231.110443941947"/8
>>EOF
|
