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From: Nathaniel (noj) Malcolm <mbdtsnm # - at - # hpf.ch.man.ac.uk>
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Subject: cation calcs
To: chemistry - at - ccl.net
Date: Tue, 4 Jul 95 17:43:53 BST
Mailer: Elm [revision: 70.85]


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.