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>> 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
&GATEWAY
Coord = 2
H 0.35 0.00 0.00
H -0.35 0.00 0.00
Basis = DZ
NoCD
&SEWARD
&SCF
FileOrb = $Project.guessorb.h5
&RASSCF
FileOrb = $Project.scf.h5
nActEl = 2
Ras2 = 1 1 0 0 0 0 0 0
&ALASKA
&SLAPAF
&CASPT2
FileOrb = $Project.rasscf.h5
Properties
>>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="0.755967443634"/12
#>> 2
#> POTNUC="0.755967443634"/12
#> SEWARD_MLTPL1X="0.661404144068"/5
#> SEWARD_KINETIC="1.274940944858"/5
#> SEWARD_ATTRACT="-3.352892432889"/5
#>> 3
#> SCF_ITER="5"/8
#> E_SCF="-1.122765460009"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.291793705631"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.145896852816"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.145896852816"/5
#>> 4
#> RASSCF_ITER="8"/8
#> E_RASSCF="-1.141134852262"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.272253079097"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.136126539549"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.136126539549"/5
#>> 5
#> GRAD="-0.058328849259"/6
#>> 6
#>> 7
#> E_CASPT2="-1.143847618496"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.271607431472"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.135803715736"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.135803715736"/5
>>EOF
|
