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|
*-------------------------------------------------------------------------------
* Molecule: Stilbene
* Basis: STO-3G minimal basis
* Symmetry: C2h
* Features tested: Cholesky SEWARD, SCF, RASSCF, CASPT2
* Responsible person: P. Å. Malmqvist 070529
* Comments: Test of CASPT2 with Cholesky
* Cholesky+SCF gives slightly too large differences in multipoles
* for the verification checks to be satisfied, when run in parallel:
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
>export MOLCAS_THR=2
&SEWARD &END
Title
Stilbene
Symmetry
YZ X
*------------------------------------------------------
Cholesky
ThrCholesky
1.0d-6
*------------------------------------------------------
Basis set
C.3-21g....
C1 0.00 0.58 -2.59 Angstrom
C2 0.00 0.58 -3.93 Angstrom
C3 0.00 -0.58 -4.60 Angstrom
C4 0.00 -1.74 -3.93 Angstrom
C5 0.00 -1.74 -2.59 Angstrom
C6 0.00 -0.58 -1.92 Angstrom
C7 0.00 -0.58 -0.33 Angstrom
End of basis
*------------------------------------------------------
Basis set
H.3-21g....
H1 0.00000 1.53398 -2.03933 Angstrom
H2 0.00000 1.53398 -4.48067 Angstrom
H3 0.00000 -0.58000 -5.70150 Angstrom
H4 0.00000 -2.69398 -4.48067 Angstrom
H5 0.00000 -2.69398 -2.03933 Angstrom
H6 0.00000 -1.53218 0.22376 Angstrom
End of basis
*------------------------------------------------------
End of input
&SCF &END
Title
Stilbene
Occupied
21 20 4 3
Threshold
1.0D-6 2.0D-5 2.0D-6 4.0D-6
ChoInput
Algo
3
EndChoInput
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
nActEl
2 0 0
Inactive
21 20 3 3
Ras2
0 0 1 1
ChoInput
NoLK
EndChoInput
Levshft
0.2
Thrs
1.0D-6 6.0D-6 2.0D-6
ITERation
200 50
End of input
*-------------------------------------------------------------------------------
&CASPT2 &END
MAXITER
25
PROPerties
End of input
*-------------------------------------------------------------------------------
>>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="745.255686871515"/12
#> SEWARD_MLTPL1X="0.082881977483"/5
#> SEWARD_KINETIC="16.578973779721"/5
#> SEWARD_ATTRACT="-50.699235115736"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-534.089674682004"/6
#> MLTPL__0="-0.000000000002"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-15.688058187658"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="7.922008381625"/3
#> MLTPL__2[4]="-0.225495799842"/3
#> MLTPL__2[5]="7.766049806033"/3
#>> 3
#> RASSCF_ITER="13"/8
#> E_RASSCF="-534.118267785642"/6
#> MLTPL__0="-0.000000000001"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-15.375377334446"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="7.850927605793"/3
#> MLTPL__2[4]="-0.262930838493"/3
#> MLTPL__2[5]="7.524449728653"/3
#>> 4
#> E_CASPT2="-535.284376653751"/6
#> MLTPL__0="-0.000000000001"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-15.050952159474"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="7.645027810642"/3
#> MLTPL__2[4]="-0.257907172847"/3
#> MLTPL__2[5]="7.405924348831"/3
>>EOF
|
