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|
>> 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
>> EXPORT MOLCAS_THR=2
&SEWARD
Symmetry = x y
Cholesky
ThrCholesky = 1e-5
Basis = N.3-21G.
N1 0.000000 1.079353 0.212190 angstrom
End of Basis
Basis = C.3-21G.
C2 0.000000 0.000000 0.997825 angstrom
C5 0.000000 0.720633 -1.231924 angstrom
End of Basis
Basis = O.3-21G.
O1 0.000000 2.299438 0.631108 angstrom
End of Basis
Basis = H.3-21G.
H5 0.986863 0.999879 -1.589021 angstrom
H2 0.000000 0.000000 2.083825 angstrom
End of Basis
&SCF
FileOrb = $Project.guessorb.h5
ChoInput
LocK
dmpK = 1e-1
EndChoInput
UHF
Occupied
12 4 9 2
12 3 9 2
&RASSCF
FileOrb = $Project.scf.h5
Symmetry = 2
Spin = 2
ChoInput
LocK
dmpK = 1e-1
EndChoInput
nActEl = 7 0 0
Inactive = 12 1 9 1
Ras2 = 0 4 0 3
CiRoot = 2 2 1
SDav = 100
Iterations = 100 20
CIMx = 100
LevShift = 0.5
>> COPY $Project.rasscf.h5 JOB001
&RASSCF
FileOrb = $Project.rasscf.h5
Symmetry = 4
Spin = 2
ChoInput
LocK
dmpK = 1e-1
EndChoInput
nActEl = 7 0 0
CiRoot = 3 3 1
SDav = 100
Iterations = 100 20
CIMx = 100
LevShift = 0.5
>> COPY $Project.rasscf.h5 JOB002
&RASSI
NrOfJobIphs = 2 all
CIPrint
ChoInput
Algo = 1
EndChoInput
&RASSI
NrOfJobIphs = 2 all
CIPrint
ChoInput
LocK
NoDecompose
dmpk = 1e-1
EndChoInput
>>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="309.758199996614"/12
#> SEWARD_MLTPL1X="0.072876664892"/5
#> SEWARD_KINETIC="23.002383065898"/5
#> SEWARD_ATTRACT="-60.573297422444"/5
#>> 2
#> SCF_ITER="17"/8
#> E_SCF="-372.619261451324"/5
#> MLTPL__0="-0.000000000001"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-1.679419391839"/3
#> MLTPL__2[0]="5.905283683400"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-14.688337043762"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="8.783053360362"/3
#>> 3
#> RASSCF_ITER="26"/8
#> E_RASSCF[0]="-372.789583915657"/5
#> E_RASSCF[1]="-372.649513461006"/5
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-1.093199427678"/3
#> MLTPL__2[0]="5.126474537788"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-14.012626355781"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="8.886151817993"/3
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-1.172957588449"/3
#> MLTPL__2[0]="6.949646240630"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-17.600035345916"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="10.650389105286"/3
#>> 4
#> RASSCF_ITER="15"/8
#> E_RASSCF[0]="-372.854975230484"/5
#> E_RASSCF[1]="-372.587765506759"/5
#> E_RASSCF[2]="-372.576570277979"/5
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-1.207822435522"/3
#> MLTPL__2[0]="6.447376482497"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-17.001326293476"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="10.553949810979"/3
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-0.861854866134"/3
#> MLTPL__2[0]="5.383500057423"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-14.805597101590"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="9.422097044167"/3
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-1.657455674244"/3
#> MLTPL__2[0]="7.380598358947"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-17.905026990747"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="10.524428631801"/3
#>> 5
#> E_RASSI[0]="-372.789583915638"/5
#> E_RASSI[1]="-372.649513460997"/5
#> E_RASSI[2]="-372.854975230444"/5
#> E_RASSI[3]="-372.587765506729"/5
#> E_RASSI[4]="-372.576570277972"/5
#> TMS(SF,LEN)="0.015169341777"/6
#> TMS(SF,LEN)="0.828827275890"/6
#> TMS(SF,LEN)="0.002891058208"/6
#> TMS(SF,LEN)="0.030888228085"/6
#> TMS(SF,LEN)="0.003351305159"/6
#> TMS(SF,LEN)="0.099901212700"/6
#> TMS(SF,LEN)="0.561260975598"/6
#> TMS(SF,LEN)="0.039627528164"/6
#> TMS(SF,LEN)="0.000067104155"/6
#> TMS(SF,LEN)="0.000201476801"/6
#> TMS(SF,VEL)="0.006038524961"/6
#> TMS(SF,VEL)="0.388987114430"/6
#> TMS(SF,VEL)="0.005863845460"/6
#> TMS(SF,VEL)="0.011816886231"/6
#> TMS(SF,VEL)="0.000429864796"/6
#> TMS(SF,VEL)="0.047852266745"/6
#> TMS(SF,VEL)="0.279938055173"/6
#> TMS(SF,VEL)="0.028847127197"/6
#> TMS(SF,VEL)="0.000009609765"/6
#> TMS(SF,VEL)="0.000002433330"/6
#>> 6
#> E_RASSI[0]="-372.789583915744"/5
#> E_RASSI[1]="-372.649513461012"/5
#> E_RASSI[2]="-372.854975230577"/5
#> E_RASSI[3]="-372.587765506774"/5
#> E_RASSI[4]="-372.576570277847"/5
#> TMS(SF,LEN)="0.015169341783"/6
#> TMS(SF,LEN)="0.828827276365"/6
#> TMS(SF,LEN)="0.002891058209"/6
#> TMS(SF,LEN)="0.030888228114"/6
#> TMS(SF,LEN)="0.003351305161"/6
#> TMS(SF,LEN)="0.099901212731"/6
#> TMS(SF,LEN)="0.561260976210"/6
#> TMS(SF,LEN)="0.039627528145"/6
#> TMS(SF,LEN)="0.000067104155"/6
#> TMS(SF,LEN)="0.000201476804"/6
#> TMS(SF,VEL)="0.006038524959"/6
#> TMS(SF,VEL)="0.388987114207"/6
#> TMS(SF,VEL)="0.005863845458"/6
#> TMS(SF,VEL)="0.011816886220"/6
#> TMS(SF,VEL)="0.000429864796"/6
#> TMS(SF,VEL)="0.047852266731"/6
#> TMS(SF,VEL)="0.279938054868"/6
#> TMS(SF,VEL)="0.028847127211"/6
#> TMS(SF,VEL)="0.000009609765"/6
#> TMS(SF,VEL)="0.000002433330"/6
>>EOF
|
