[molpro-user] SO coupling calculations with one valence electron??

Kirk Peterson kipeters at wsu.edu
Mon Aug 23 15:36:51 BST 2010

Dear Łukasz,

just calculate the states you want with multi or rhf, then with the ci program as in the examples but include the directive "noexc", which just uses the reference space.



On Aug 23, 2010, at 5:05 AM, Łukasz Miądowicz wrote:

> Dear Molpro users !
> I have one question.
> Is it possible to calculate Spin-Orbit Coupling for an atom with one valence electron ?
> 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 ?
> Thanks.
> Best regards,
> Łukasz Miądowicz
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