From:	Nathaniel (noj) Malcolm <mbdtsnm;at;hpf.ch.man.ac.uk>
Date:	Tue, 4 Jul 95 17:43:53 BST
Subject:	cation calcs

John Pollard wrote:

>I was wondering what people thought about the most viable molecular orbital
>approach to dealing with finding optimized geometries for +1 cations of
>organic molecules.  I have been just using UHF theory.  Are there better
>theories for dealing with these species?

in response to thomas bally's response, there is also
a CASSCF type mp2 correction available in Gaussian94
Mike Robbs OVB-MP2 code, you could try that.


Similar Messages
06/28/1995:  cation calcs
07/03/1995:  Re: CCL:cation calcs


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