[molpro-user] caculation of State-Average CASSCF with different irreducibile representation?

Peterson, Kirk kipeters at wsu.edu
Mon Sep 25 17:38:22 CEST 2017


there can only be one set of occ and closed cards, so these must be inclusive of all states.  The various wf cards (with perhaps associated state and weight directives) can then follow one after another.



On Sep 24, 2017, at 7:26 PM, der Anbeter des Geistes <945129408 at qq.com<mailto:945129408 at qq.com>> wrote:

Dear Molpro user's
How to set different {occ,cloesd,wf} option in one State-Average calculation,becasue of the states with different irreducible representation?
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