[molpro-user] MRCI

Ewa Szreder szreder.ewa at gmail.com
Thu Nov 7 08:31:41 GMT 2013

Dear Molpro usrers,

I found an example to run calculations for MRCI for Sc atom:

gthresh,energy = 1d-8

basis = vtz

geometry = {


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

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

However, I do not know how to indicate values: state,2, state1.
How do these values will look for term 2^P?
I realized that it is related to symmetry.
I'd be very grateful for explanation.

Kind regards,
Eve Szreder
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