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* This is a "clone" of test 047
* Note the checkfiles are identical, except:
* - Some combinations make no sense with HDF5
* - Changing the order of states in CASPT2 has an effect here,
* but not without HDF5
*
>> RM -FORCE TEST_HDF5
>> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
>> EXPORT MOLCAS_DRIVER=molcas
>> ENDIF
>> SHELL $MOLCAS_DRIVER have_feature hdf5 || touch TEST_HDF5
>> IF ( -FILE TEST_HDF5 )
>> EXIT 36
>> ENDIF
>> EXPORT MOLCAS_PRINT=VERBOSE
&SEWARD
Symmetry = xyz
mGauss
Multipoles = 0
Basis = Ge.ANO-RCC...5s4p2d.
Ge 0.0 0.0 0.0
End of Basis
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
&SCF
FileOrb = $Project.guessorb.h5
Charge = 2
Thresholds = 1e-10 1e-6 5e-8 2e-6
&RASSCF
FileOrb = $Project.scf.h5
Symmetry = 1
Spin = 1
nActEl = 4 0 0
Inactive = 8 6
Ras2 = 1 3
LevShft = 0.5
Iterations = 200 50
CIMx = 48
CIRoot = 6 6
1 6 2 5 3 4
1 1 1 1 1 1
Thrs = 1e-10 1e-06 1e-06
Tight = 1e-08 1e-6
&CASPT2
FileOrb = $Project.rasscf.h5
MaxIter = 25
IPEA = 0.25
Multistate = 6 1 2 3 4 5 6
Convergence = 1e-9
Properties
* Use RASSCF energies
>> COPY $Project.rasscf.h5 CASSCF
&RASSI
NrOfJobIphs = 1 all
IphNames = CASSCF
* Use SS-CASPT2 energies (EJOB)
>> COPY $Project.caspt2.h5 CASPT2
&RASSI
NrOfJobIphs = 1 all
IphNames = CASPT2
EJob
* Use MS-CASPT2
>> COPY $Project.caspt2.h5 CASPT2
&RASSI
NrOfJobIphs = 1 all
IphNames = CASPT2
* XMS calculation
&CASPT2
FileOrb = $Project.rasscf.h5
MaxIter = 25
IPEA = 0.0
XMultistate = all
Convergence = 1e-9
* Use XMS-CASPT2
>> COPY $Project.caspt2.h5 CASPT2
&RASSI
NrOfJobIphs = 1 all
IphNames = CASPT2
* Subset of states
&CASPT2
FileOrb = $Project.rasscf.h5
MaxIter = 25
IPEA = 0.25
Multistate = 3 6 4 1
Convergence = 1e-9
* Use MS-CASPT2
>> COPY $Project.caspt2.h5 CASPT2
>> COPY $Project.caspt2.h5 save.caspt2.h5
&RASSI
NrOfJobIphs = 1 3 ; 1 4 6
IphNames = CASPT2
* Subset XMS + NoMult
&CASPT2
FileOrb = $Project.rasscf.h5
MaxIter = 25
IPEA = 0.0
XMultistate = 3 1 4 6
NoMultistate
Convergence = 1e-9
* Use XSS-CASPT2 (EJOB)
>> COPY $Project.caspt2.h5 CASPT2
&RASSI
NrOfJobIphs = 1 all
IphNames = CASPT2
EJob
* Mixing Mul an NoMul
&CASPT2
FileOrb = $Project.rasscf.h5
MaxIter = 25
IPEA = 0.0
Multistate = 1 6
Convergence = 1e-9
>> COPY save.caspt2.h5 CASPT2_1
>> COPY $Project.caspt2.h5 CASPT2
&RASSI &END
NrOfJobIphs = 2 2 1 ; 1 4 ; 6
IphNames = CASPT2_1 ; CASPT2
Heff
>>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]="-2096.992805957219"/6
#> E_RASSI[2]="-2096.979871591929"/6
#> E_RASSI[3]="-2096.946032544193"/6
#> E_RASSI[4]="-2096.940965853161"/6
#> E_RASSI[5]="-2096.906953195759"/6
#>> 7
#> E_RASSI[0]="-2097.022027907743"/6
#> E_RASSI[1]="-2096.992805957219"/6
#> E_RASSI[2]="-2096.979871591930"/6
#> E_RASSI[3]="-2096.946058307103"/6
#> E_RASSI[4]="-2096.940965853162"/6
#> E_RASSI[5]="-2096.906909940691"/6
#>> 8
#> 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
#>> 9
#> 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
#>> 10
#> 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
#>> 11
#> E_RASSI[0]="-2097.022027907743"/6
#> E_RASSI[1]="-2096.946058307103"/6
#> E_RASSI[2]="-2096.906909940687"/6
#>> 12
#> E_CASPT2="-2097.023949007669"/8
#> E_CASPT2="-2096.947793516696"/8
#> E_CASPT2="-2096.909067334721"/8
#>> 13
#> E_RASSI[0]="-2097.023949007669"/6
#> E_RASSI[1]="-2096.947793516696"/6
#> E_RASSI[2]="-2096.909067334721"/6
#>> 14
#> E_CASPT2="-2096.907739308941"/8
#>> 15
#> E_RASSI[0]="-2097.022015222305"/6
#> E_RASSI[1]="-2096.946027737473"/6
#> E_RASSI[2]="-2096.907739308942"/6
>>EOF
|
