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*-------------------------------------------------------------------------------
* Molecule: CH2
* Basis: 3-21g
* Symmetry: C2v
* Features tested: SEW,SCF,RASSCF,CASVB
* Responsible person:
* Comments:Testing different options in CASVB
*-------------------------------------------------------------------------------
>export MOLCAS_NOCHECK=MLTPL
&SEWARD &END
NoCD
title
CH2 - debug
basis set
C.3-21g....
C 0.000000 0.000000 0.000000
end of basis
basis set
H.3-21g....
H1 0.000000 1.800000 1.800000
H2 0.000000 -1.800000 1.800000
end of basis
end of input
&SCF &END
title
CH2 molecule SCF
END OF INPUT
&RASSCF &END
fileorb
GSSORB
title
CH2 molecule RASSCF
inactive
1
spin
1
nactel
6 0 0
ras2
6
end of input
&RASSCF &END
fileorb
GSSORB
title
CH2 molecule RASSCF
inactive
1
spin
1
nactel
6 0 0
ras2
6
vb
couple
rumer
delstruc
1 2 3 5
endvb
end of input
&CASVB &END
end of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-165-g1d56ed82e
* Linux lucifer 5.15.0-67-generic #74~20.04.1-Ubuntu SMP Wed Feb 22 14:52:34 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Wed Mar 15 11:25:15 2023
*
#>> 1
#> POTNUC="4.991822985688"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.578973779721"/5
#> SEWARD_ATTRACT="-35.223436887184"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-38.607526723871"/8
#>> 3
#> RASSCF_ITER="8"/8
#> E_RASSCF="-38.684907679067"/8
#>> 4
#> RASSCF_ITER="9"/8
#> E_RASSCF="-38.677880653690"/8
#>> 5
#> SVB="1"/7
#> EVB="-38.677880653172"/7
>>EOF
|
