[molpro-user] MRCI-F12

[Ewa Szreder]

Dear molpro users,

I would like to run calculations by means of MRCI-F12 for Sc atom.

I wrote the following input:
memory,200,m
gthresh,energy = 1d-8,
gprint,orbital=10,basis

basis = aug-cc-pVnZ

symmetry,x,y

geometry = {
Sc
}

{rhf;wf,11,1,3;save,8100.2}

{multi;
wf,21,1,1; state,2
wf,21,2,1; state,2
wf,21,3,1; state,2
wf,21,4,1; state,1
expec2,lzz }

{mrci-F12; closed,4,2,2,0;occ,8,3,3,1;
wf,21,1,1; state,2
}


Could I ask for tips on how to run MRCI-F12 method?

Best regards,
Eve
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