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|
*-------------------------------------------------------------------------------
* Molecule: H2CO (formaldehyde)
* Basis: STO-3G
* Symmetry: C2v
* Features tested: SEWARD(PCM),SCF,RASSCF
* Comments: Test of the PCM nonequilibrium model in RASSCF
*-------------------------------------------------------------------------------
&SEWARD &END
NoCD
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
End of input
&SCF &END
Title
formaldehyde
ITERATIONS
50
Occupied
5 1 2 0
End of input
&RASSCF &END
Title
h2co
nActEl
4 0 0
Symmetry
1
Inactive
4 0 2 0
Ras2
1 2 0 0
CiRoot
1 1
1
Iter
100,20
LumOrb
End of input
>>COPY $Project.JobIph $Project.JobOld
&RASSCF &END
Title
h2co
nActEl
4 0 0
Symmetry
4
Inactive
5 0 1 0
Ras2
0 2 1 0
CiRoot
1 1
1
Iter
100,20
JOBIPH
NonEq
*CIRestart
End of input
&RASSCF &END
Title
h2co
nActEl
4 0 0
Symmetry
4
Inactive
5 0 1 0
Ras2
0 2 1 0
CiRoot
1 1
1
Iter
100,20
JOBIPH
*NonEq
*CIRestart
End of input
&RASSCF &END
Title
h2co ionized
nActEl
3 0 0
Symmetry
1
spin
2
Inactive
4 0 2 0
Ras2
1 2 0 0
CiRoot
1 1
1
Iter
100,20
JOBIPH
NonEq
THRS
1e-10 1e-4 1e-4
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="-112.353649605044"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.640484049831"/5
#> MLTPL__2[0]="0.309283982420"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.206426971890"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.515710954310"/5
#>> 3
#> RASSCF_ITER="11"/8
#> E_RASSCF="-112.405178101439"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.550867899301"/5
#> MLTPL__2[0]="0.333472767093"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.224661752496"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.558134519590"/5
#>> 4
#> RASSCF_ITER="9"/8
#> E_RASSCF="-112.243476035150"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.436197690391"/5
#> MLTPL__2[0]="-0.737250642624"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.270241723587"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.532991080963"/5
#>> 5
#> RASSCF_ITER="9"/8
#> E_RASSCF="-112.243847744534"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.432609377895"/5
#> MLTPL__2[0]="-0.737208335293"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.270910203244"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.533701867951"/5
#>> 6
#> RASSCF_ITER="22"/8
#> E_RASSCF="-111.958581191840"/8
#> MLTPL__0="1"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.402694734219"/5
#> MLTPL__2[0]="-1.900793887869"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.731952087659"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="2.632745975528"/5
>>EOF
|
