Subject: cation calcs

From: Nathaniel (noj) Malcolm <[email-masked]>
Date: Tue, 4 Jul 95 17:43:53 BST

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.