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*-------------------------------------------------------------------------------
* Molecule: LiF near dissociation
* Basis: ANO-S DZP
* Symmetry: C1
* Features tested: SEWARD, GUESSORB, RASSCF, CASPT2 with Cholesky
* Responsible person: Steven Vancoillie
* Comments: Test of Cholesky MS-CASPT2, RHS on-demand without symmetry, EFFE
*-------------------------------------------------------------------------------
>export MOLCAS_THR=1
>export MOLCAS_PRINT=Verbose
>export MOLCAS_NOCHECK=MLTPL
>COPY lif.xyz .
&GATEWAY
Coord = lif.xyz
Group = NoSym
*Basis = ANO-S-VDZP
NoCD
&SEWARD
Title = LiF
Medium Cholesky
&RASSCF
LUMOrb
Symmetry = 1
Spin = 1
nActEl = 6 0 0
Inactive = 3
Ras2 = 6
CIRoots
2 4
1 4
1 1
ChoInput
NoLK
EndChoInput
&CASPT2
RHSD
Frozen = 1
MultiState = 2 1 4
OnlyRoot = 1
MaxIter = 40
PROPerties
&CASPT2
RHSD
Frozen = 1
MultiState = 2 1 4
OnlyRoot = 2
MaxIter = 40
PROPerties
&CASPT2
RHSD
Frozen = 1
MultiState = 2 1 4
* Note: extra long lines to test they're not truncated
EffectiveHamiltonian = 2
-106.996145202170 0.019061862198
0.023338576494 -106.988629386055
MaxIter = 40
PROPerties
&CASPT2
Frozen = 1
xMultiState = 2 1 4
Effe = 2
-106.98018118 -0.00811475
-0.00774097 -107.01044388
MaxIter = 40
>> FILE lif.xyz
2
LiF
Li.ANO-S...3s1p. 0.00000000 0.00000000 0.00000000
F.ANO-S...3s2p1d. 0.00000000 0.00000000 4.498006
>> EOF
>>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="3.176470792766"/12
#>> 2
#> POTNUC="3.176470792766"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="3.610065722788"/5
#> SEWARD_ATTRACT="-9.111557434054"/5
#>> 3
#> RASSCF_ITER="33"/8
#> E_RASSCF[0]="-106.857598554793"/6
#> E_RASSCF[1]="-106.836457123353"/6
#>> 4
#> E_CASPT2="-106.996145574008"/6
#>> 5
#> E_CASPT2="-106.988629495801"/6
#>> 6
#> E_MSPT2[0]="-107.013917997150"/6
#> E_MSPT2[1]="-106.970856591075"/6
#>> 7
#> E_MSPT2[0]="-107.012394939578"/6
#> E_MSPT2[1]="-106.978230120422"/6
>>EOF
|
