Subject: Re: CCL:CIS np* minimization

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Fri, 6 Sep 2002 13:33:50 +0100

Dan Major:

> ? Why does the excited states minimization of np* states often
> collapse to pp* states ?

Dear Dan,
when you lower the symmetry from Cs to C1, their is no symmetry 
distinction between n and pi, and the corresponding wavefunctions will 
tend to mix. In those cases it is frequently difficult to arrive at 
an unambigous assignment of what is n-pi* and what is pi-pi*. - 
Maybe this is part of your problem?

Yours, Jens >--<

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