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|
*-------------------------------------------------------------------------------
* Molecule: Stilbene
* Basis: cc-pVDZ
* Symmetry: C2h
* Features tested: aC-CD-4 in SEWARD, SCF, RASSCF, FD-CASPT2
* Responsible person: F. Aquilante
* Comments: Test of "Freeze-and-delete" (FD) CASPT2 (also known as LovCASPT2)
*-------------------------------------------------------------------------------
>export MOLCAS_MOLDEN=ON
>export MOLCAS_THR=2
&SEWARD &END
Title
Stilbene
Symmetry
YZ X
*------------------------------------------------------
RICD
acCD
CDthr
1.0d-4
SHAC
*------------------------------------------------------
Basis set
C.cc-pVDZ....
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.cc-pVDZ....
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
ChoInput
NoLK
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
ITERation
200 50
OUTorbitals
canonical
End of input
*-------------------------------------------------------------------------------
&CASPT2 &END
MAXITER
25
LovCASPT2
0.1
DoMP2
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="0.077508108330"/5
#> SEWARD_KINETIC="16.052757757508"/5
#> SEWARD_ATTRACT="-50.248519234813"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-537.124516515984"/4
#> MLTPL__0="-0.000000000004"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-13.147738756735"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="7.033862072961"/2
#> MLTPL__2[4]="-0.289289769807"/2
#> MLTPL__2[5]="6.113876683774"/2
#>> 3
#> RASSCF_ITER="11"/8
#> E_RASSCF="-537.150908228378"/4
#> MLTPL__0="-0.000000000002"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-12.769700153336"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="6.936481367350"/2
#> MLTPL__2[4]="-0.335785981532"/2
#> MLTPL__2[5]="5.833218785985"/2
#>> 4
#> E_CASPT2="-538.509519375686"/4
#> MLTPL__0="-0.000000000002"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-12.796678389374"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="6.924005435900"/2
#> MLTPL__2[4]="-0.338899011015"/2
#> MLTPL__2[5]="5.872672953474"/2
>>EOF
|
