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*-------------------------------------------------------------------------------
* Molecule: LiF near dissociation
* Basis: ANO-S DZP
* Symmetry: C2v
* Features tested: SEWARD, GUESSORB, RASSCF, CASPT2 with Cholesky
* Responsible person: P. Å. Malmqvist 070604
* Comments: Test of Cholesky MS-CASPT2
*-------------------------------------------------------------------------------
>export MOLCAS_THR=1
>export MOLCAS_PRINT=Verbose
&SEWARD &END
Title
LiF
Symmetry
X Y
Cholesky
ThrCholesky
1.0d-6
Basis set
Li.ANO-S...3s1p.
Li 0.00000000 0.00000000 0.00000000
End of basis
Basis set
F.ANO-S...3s2p1d.
F 0.00000000 0.00000000 8.5000
End of basis
End of input
&RASSCF &END
LUMOrb
Symmetry
1
Spin
1
nActEl
6 0 0
Inactive
3 0 0 0
Ras2
2 2 2 0
CIRoots
2 2 1
ChoInput
NoLK
EndChoInput
End of input
&CASPT2 &END
RHSD
Frozen
1 0 0 0
MultiState
2 1 2
Maxiterations
40
PROPerties
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-1160-g7d0eb1d9
* Linux serrano 3.13.0-162-generic #212-Ubuntu SMP Mon Oct 29 12:08:50 UTC 2018 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 1 09:22:24 2019
*
#>> 1
#> POTNUC="3.176470588235"/12
#> SEWARD_MLTPL1X="0.108648954080"/5
#> SEWARD_KINETIC="3.610065722788"/5
#> SEWARD_ATTRACT="-9.111557365877"/5
#>> 2
#> RASSCF_ITER="25"/8
#> E_RASSCF[0]="-106.857597423473"/6
#> E_RASSCF[1]="-106.836458246618"/6
#> MLTPL__0="0.0"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-2.680762459968"/3
#> MLTPL__2[0]="-5.755360102388"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-5.755360102388"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="11.510720204777"/3
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-5.735431339447"/3
#> MLTPL__2[0]="-11.086264396512"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-11.086264396512"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="22.172528793024"/3
#>> 3
#> E_CASPT2="-106.996141785680"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-2.822527838216"/3
#> MLTPL__2[0]="-6.425239195348"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-6.425239193020"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="12.850478388368"/3
#> E_CASPT2="-106.988631582106"/6
#> MLTPL__0="-0.000000000000"/3
#> MLTPL__1[0]="0.0"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="-5.632612487355"/3
#> MLTPL__2[0]="-10.519841211731"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-10.519841211674"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="21.039682423405"/3
#> E_MSPT2[0]="-107.013917087659"/6
#> E_MSPT2[1]="-106.970856280127"/6
>>EOF
|
