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|
*-------------------------------------------------------------------------------
* Molecule: H2CO (formaldehyde)
* Basis: STO-3G
* Symmetry: C2v
* Features tested: SEW(PCM),SCF,RASSCF,CASPT2
* Responsible person: P.-O. Widmark 041227
* Comments: Test of the PCM model in RASSCF
*-------------------------------------------------------------------------------
&SEWARD &END
Title
formaldehyde
Symmetry
x y
Basis set
H.STO-3G....
H1 0.000000 0.924258 -1.100293 /Angstrom
End of basis
Basis set
C.STO-3G....
C3 0.000000 0.000000 -0.519589 /Angstrom
End of basis
Basis set
O.STO-3G....
O 0.000000 0.000000 0.664765 /Angstrom
End of basis
RF-input
PCM-model
solvent
water
end of rf-input
RICD
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
formaldehyde
ITERATIONS
50
Occupied
5 1 2 0
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
h2co
nActEl
2 0 0
Symmetry
1
Inactive
5 0 2 0
Ras2
0 1 0 0
CiRoot
1 1
1
Iter
100,20
LumOrb
End of input
*-------------------------------------------------------------------------------
&CASPT2 &End
Maxiterations
20
Convergence
1.0D-8
RFPert
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="31.800101379797"/12
#> SEWARD_MLTPL1X="0.499084730210"/5
#> SEWARD_KINETIC="0.752576939822"/5
#> SEWARD_ATTRACT="-7.570867156411"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-112.349598076682"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.651402208506"/2
#> MLTPL__2[0]="0.301700456727"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.214844585043"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.516545041770"/2
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-112.349598076682"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.651402208506"/2
#> MLTPL__2[0]="0.301700456727"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.214844585043"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.516545041770"/2
#>> 4
#> E_CASPT2="-112.459423008211"/4
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="-0.610745145775"/2
#> MLTPL__2[0]="0.332779798151"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="0.212011196673"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-0.544790994823"/2
>>EOF
|
