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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
Group = C1
NoCD
&SEWARD
&SCF
FILE = $Project.guessorb.h5
&RASSCF
FILE = $Project.scf.h5
Alter = 2 ; 1 17 19 ; 1 24 30
Symmetry = 1
Spin = 1
Nactel = 6 0 0
Inac = 18
Ras2 = 6
CIRoots = 3 3 1
Iter = 30 100
>> RM $Project.RasOrb
>> RM $Project.JobIph
&RASSCF
FILE = $Project.rasscf.h5
H5CI
Symmetry = 1
Spin = 1
Nactel = 6 0 0
Inac = 18
Ras2 = 6
Iter = 20 100
CIRoots = 3 3 1
>> RM $Project.RasOrb
>> RM $Project.JobIph
&CASPT2
FILE=$Project.rasscf.h5
&RASSI
FILEs
1
$Project.caspt2.h5
>>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="202.272423170721"/12
#>> 2
#> POTNUC="202.272423170721"/12
#> SEWARD_MLTPL1X="-2.299588825356"/5
#> SEWARD_KINETIC="16.053520259070"/5
#> SEWARD_ATTRACT="-43.670740733934"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-230.627593299580"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.560597997570"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.560390056618"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-7.120988054188"/5
#>> 4
#> RASSCF_ITER="12"/8
#> E_RASSCF[0]="-230.701700329419"/8
#> E_RASSCF[1]="-230.525808610365"/8
#> E_RASSCF[2]="-230.410395571486"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.050806091238"/5
#> MLTPL__2[1]="0.000000000011"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.008808666153"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.059614757391"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.537183102899"/5
#> MLTPL__2[1]="0.000000000058"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.686671396178"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.223854499076"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000000001"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.795451933044"/5
#> MLTPL__2[1]="-0.000000000342"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.918654329361"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.714106262405"/5
#>> 5
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-230.701700274730"/8
#> E_RASSCF[1]="-230.525808725864"/8
#> E_RASSCF[2]="-230.410395510749"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.050812395238"/5
#> MLTPL__2[1]="0.000000000009"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.008826270677"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.059638665915"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="-0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.537195604762"/5
#> MLTPL__2[1]="0.000000000041"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.686685391132"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-5.223880995895"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000000000000"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="2.795461279915"/5
#> MLTPL__2[1]="-0.000000000230"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.918673094859"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.714134374775"/5
#>> 6
#> E_CASPT2="-231.108666788983"/8
#> E_CASPT2="-230.924701141408"/8
#> E_CASPT2="-230.802657133416"/8
#>> 7
#> E_RASSI[0]="-231.108666788983"/7
#> E_RASSI[1]="-230.924701141408"/7
#> E_RASSI[2]="-230.802657133416"/7
#> TMS(SF,LEN)="0.000585700889"/6
#> TMS(SF,LEN)="0.0"/6
#> TMS(SF,LEN)="0.001083078015"/6
#> TMS(SF,VEL)="0.000853799116"/6
#> TMS(SF,VEL)="0.0"/6
#> TMS(SF,VEL)="0.001813726684"/6
>>EOF
|
