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|
*-------------------------------------------------------------------------------
* Molecule: Ge atom
* Basis: ANO-RCC, DZ(5s4p2d)
* Symmetry: D2h
* Features tested: SCF, RASSCF, MS-CASPT2, RASSI (EJOB/HEFF)
* Responsible person: P.-O. Widmark 041227, R. Lindh 080225
* Comments: Also testing finite nucleus (modified Gaussian) in Seward
* Note CASPT2 modifies the JOBIPH file, adding HEff information
*-------------------------------------------------------------------------------
>>>EXPORT MOLCAS_PRINT = VERBOSE
&SEWARD &END
Title
Ge
Symmetry
XYZ
mGauss
multi
0
Basis set
Ge.ano-rcc...5s4p2d.
Ge 0.000000 0.000000 0.000000
End of basis
* Perturbing field from two charge monopoles at 'general' position
XField
2
4.0 5.0 6.0 2.0 0.0 0.0 0.0
-4.0 5.0 6.0 2.0 0.0 0.0 0.0
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
charge
2
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
Ge
Symmetry
1
Spin
1
nActEl
4 0 0
Inactive
8 6
Ras2
1 3
Levshft
0.5
ITERation
200 50
CIMX
48
CIROOT
6 6
1 6 2 5 3 4
1 1 1 1 1 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
> COPY $Project.JobIph backup.JobIph
*-------------------------------------------------------------------------------
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.25
Multistate
6
*test splitting the line
1 2 3
4 5 6
CONVergence
1.0D-9
PROPerties
End of input
*-------------------------------------------------------------------------------
* Read JobIph, use RASSCF energies (EJOB)
&RASSI &END
Nrof JobIphs
1 all
Ejob
End of input
*-------------------------------------------------------------------------------
* Read JobIph, use SS-CASPT2 energies (HEFF + EJOB)
&RASSI &END
Nrof JobIphs
1 all
HEff
Ejob
End of input
*-------------------------------------------------------------------------------
* Read JobIph, use MS-CASPT2 energies (HEFF)
&RASSI &END
Nrof JobIphs
1 all
Heff
End of input
*-------------------------------------------------------------------------------
* or...
* Read JobMix, use MS-CASPT2 energies (EJOB)
&RASSI &END
Nrof JobIphs
1 all
IphNames
JOBMIX
Ejob
End of input
*-------------------------------------------------------------------------------
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.0
XMultistate
all
CONVergence
1.0D-9
End of input
*-------------------------------------------------------------------------------
* Read JobIph, use XMS-CASPT2 energies (HEFF)
&RASSI &END
Nrof JobIphs
1 all
Heff
End of input
*-------------------------------------------------------------------------------
* or...
* Read JobMix, use XMS-CASPT2 energies (EJOB)
&RASSI &END
Nrof JobIphs
1 all
IphNames
JOBMIX
Ejob
End of input
*-------------------------------------------------------------------------------
* Subset of states and NoMul
*-------------------------------------------------------------------------------
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.25
Multistate
3 6 4 1
CONVergence
1.0D-9
End of input
> COPY $Project.JobIph job1.JobIph
*-------------------------------------------------------------------------------
* Read JobIph, use MS-CASPT2 energies (HEFF)
&RASSI &END
Nrof JobIphs
1 3
1 4 6
Heff
End of input
*-------------------------------------------------------------------------------
* or...
* Read JobMix, use MS-CASPT2 energies (EJOB)
&RASSI &END
Nrof JobIphs
1 3
1 2 3
IphNames
JOBMIX
Ejob
End of input
*-------------------------------------------------------------------------------
> COPY backup.JobIph $Project.JobIph
> RM $Project.JobMix
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.0
XMultistate
3 1 4 6
NoMultistate
CONVergence
1.0D-9
End of input
> COPY $Project.JobMix job2.JobMix
*-------------------------------------------------------------------------------
* Read JobMix, use XSS-CASPT2 energies (EJOB)
&RASSI &END
Nrof JobIphs
1 3 ; 1 4 6
IphNames
JOBMIX
Ejob
End of input
*-------------------------------------------------------------------------------
* Mix between Mul an NoMul
*-------------------------------------------------------------------------------
> COPY backup.JobIph $Project.JobIph
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.0
Multistate
1 6
CONVergence
1.0D-9
End of input
> COPY $Project.JobMix job2.JobMix
> COPY job1.JobIph JOB001
> COPY job2.JobMix JOB002
&RASSI &END
Nrof JobIphs
2 2 1 ; 1 4 ; 6
Heff
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
#> SEWARD_KINETIC="17955988.950000006706"/5
#> SEWARD_ATTRACT="-168788.747211053793"/5
#> POTNUC="29.173907573667"/12
#> SEWARD_KINETIC="552.394993687087"/5
#> SEWARD_ATTRACT="-1058.908565952229"/5
#>> 2
#> SCF_ITER="15"/8
#> E_SCF="-2094.329153999880"/8
#> MLTPL__0="2"/5
#>> 3
#> RASSCF_ITER="9"/8
#> E_RASSCF[0]="-2097.003291575295"/8
#> E_RASSCF[1]="-2096.888112706350"/8
#> E_RASSCF[2]="-2096.972884620217"/8
#> E_RASSCF[3]="-2096.920335045139"/8
#> E_RASSCF[4]="-2096.959738868205"/8
#> E_RASSCF[5]="-2096.925800858670"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#>> 4
#> E_CASPT2="-2097.022010415581"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.992805957219"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.979871591929"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.946032544193"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.940965853161"/8
#> MLTPL__0="-0.000000000000"/5
#> E_CASPT2="-2096.906953195759"/8
#> MLTPL__0="-0.000000000000"/5
#> E_MSPT2[0]="-2097.022027907743"/8
#> E_MSPT2[1]="-2096.992805957219"/8
#> E_MSPT2[2]="-2096.979871591929"/8
#> E_MSPT2[3]="-2096.946058307102"/8
#> E_MSPT2[4]="-2096.940965853161"/8
#> E_MSPT2[5]="-2096.906909940688"/8
#>> 5
#> E_RASSI[0]="-2097.003291575298"/6
#> E_RASSI[1]="-2096.888112706354"/6
#> E_RASSI[2]="-2096.972884620220"/6
#> E_RASSI[3]="-2096.920335045143"/6
#> E_RASSI[4]="-2096.959738868210"/6
#> E_RASSI[5]="-2096.925800858673"/6
#>> 6
#> E_RASSI[0]="-2097.022010415581"/6
#> E_RASSI[1]="-2096.906953195759"/6
#> E_RASSI[2]="-2096.992805957219"/6
#> E_RASSI[3]="-2096.940965853161"/6
#> E_RASSI[4]="-2096.979871591929"/6
#> E_RASSI[5]="-2096.946032544193"/6
#>> 7
#> E_RASSI[0]="-2097.022027907743"/6
#> E_RASSI[1]="-2096.906909940691"/6
#> E_RASSI[2]="-2096.992805957219"/6
#> E_RASSI[3]="-2096.940965853162"/6
#> E_RASSI[4]="-2096.979871591930"/6
#> E_RASSI[5]="-2096.946058307103"/6
#>> 8
#> E_RASSI[0]="-2097.022027907743"/6
#> E_RASSI[1]="-2096.992805957219"/6
#> E_RASSI[2]="-2096.979871591929"/6
#> E_RASSI[3]="-2096.946058307102"/6
#> E_RASSI[4]="-2096.940965853161"/6
#> E_RASSI[5]="-2096.906909940688"/6
#>> 9
#> E_CASPT2="-2097.023932387347"/8
#> E_CASPT2="-2096.909048308998"/8
#> E_CASPT2="-2096.994600389224"/8
#> E_CASPT2="-2096.942852330575"/8
#> E_CASPT2="-2096.981694201203"/8
#> E_CASPT2="-2096.947775100509"/8
#> E_MSPT2[0]="-2097.023958942707"/8
#> E_MSPT2[1]="-2096.994600389224"/8
#> E_MSPT2[2]="-2096.981694201203"/8
#> E_MSPT2[3]="-2096.947865110993"/8
#> E_MSPT2[4]="-2096.942852330575"/8
#> E_MSPT2[5]="-2096.908931743155"/8
#>> 10
#> E_RASSI[0]="-2097.023958942707"/6
#> E_RASSI[1]="-2096.908931743158"/6
#> E_RASSI[2]="-2096.994600389224"/6
#> E_RASSI[3]="-2096.942852330575"/6
#> E_RASSI[4]="-2096.981694201204"/6
#> E_RASSI[5]="-2096.947865110993"/6
#>> 11
#> E_RASSI[0]="-2097.023958942707"/6
#> E_RASSI[1]="-2096.994600389224"/6
#> E_RASSI[2]="-2096.981694201203"/6
#> E_RASSI[3]="-2096.947865110993"/6
#> E_RASSI[4]="-2096.942852330575"/6
#> E_RASSI[5]="-2096.908931743155"/6
#>> 12
#> E_CASPT2="-2096.906953195759"/8
#> E_CASPT2="-2096.946032544193"/8
#> E_CASPT2="-2097.022010415581"/8
#> E_MSPT2[0]="-2097.022027907743"/8
#> E_MSPT2[1]="-2096.946058307102"/8
#> E_MSPT2[2]="-2096.906909940688"/8
#>> 13
#> E_RASSI[0]="-2097.022027907743"/6
#> E_RASSI[1]="-2096.946058307103"/6
#> E_RASSI[2]="-2096.906909940687"/6
#>> 14
#> E_RASSI[0]="-2097.022027907743"/6
#> E_RASSI[1]="-2096.946058307102"/6
#> E_RASSI[2]="-2096.906909940688"/6
#>> 15
#> E_CASPT2="-2097.023949007669"/8
#> E_CASPT2="-2096.947793516696"/8
#> E_CASPT2="-2096.909067334721"/8
#>> 16
#> E_RASSI[0]="-2097.023949007669"/6
#> E_RASSI[1]="-2096.947793516696"/6
#> E_RASSI[2]="-2096.909067334721"/6
#>> 17
#> E_CASPT2="-2096.907739308941"/8
#>> 18
#> E_RASSI[0]="-2097.022015222305"/6
#> E_RASSI[1]="-2096.946027737473"/6
#> E_RASSI[2]="-2096.907739308942"/6
>>EOF
|
