[molpro-user] SO coupling calculations with one valence electron??
lmiadowicz at mif.pg.gda.pl
Mon Aug 23 13:05:46 BST 2010
Dear Molpro users !
I have one question.
Is it possible to calculate Spin-Orbit Coupling for an atom with one valence
If so, how can I do it? (I saw two examples in the manual - one which
interest me deals with ECPs)
I've read that SO is a part of CI program and CI doesn't work when we take
one valence electron and all other are in the core. Is there any trick to
force molpro to calculate such a system ?
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