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*-------------------------------------------------------------------------------
* Molecule: LiF near dissociation
* Basis: ANO-S DZP
* Symmetry: C1
* Features tested: RASSCF(FAROALD) with Cholesky
* Responsible person: Steven Vancoillie
* Comments: Minimal test of the RASSCF CI backend FAROALD
*-------------------------------------------------------------------------------
>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
&SEWARD
Title = LiF
Medium Cholesky
&SCF
&RASSCF
LUMOrb
Symmetry = 1
Spin = 1
nActEl = 6 0 0
Inactive = 3
Ras2 = 6
CIRoots
4 4 1
ChoInput
NoLK
EndChoInput
Faroald
SDav = 10
&RASSCF
LUMOrb
Symmetry = 1
Spin = 3
nActEl = 6 0 0
Inactive = 3
Ras2 = 6
CIRoots
3 3 1
ChoInput
NoLK
EndChoInput
Faroald
SDav = 10
&RASSCF
LUMOrb
Symmetry = 1
Spin = 2
nActEl = 5 0 0
Inactive = 3
Ras2 = 6
CIRoots
3 3 1
ChoInput
NoLK
EndChoInput
Faroald
SDav = 10
>> 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
#> SCF_ITER="10"/8
#> E_SCF="-106.801219671878"/6
#>> 4
#> RASSCF_ITER="18"/8
#> E_RASSCF[0]="-106.860338442420"/6
#> E_RASSCF[1]="-106.843124463715"/6
#> E_RASSCF[2]="-106.843124463689"/6
#> E_RASSCF[3]="-106.830779942119"/6
#>> 5
#> RASSCF_ITER="13"/8
#> E_RASSCF[0]="-106.859485645106"/6
#> E_RASSCF[1]="-106.844054044891"/6
#> E_RASSCF[2]="-106.844054044891"/6
#>> 6
#> RASSCF_ITER="9"/8
#> E_RASSCF[0]="-106.679906510594"/6
#> E_RASSCF[1]="-106.679906510594"/6
#> E_RASSCF[2]="-106.677938870698"/6
>>EOF
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