From:	wong (- at -) chem.chemistry.uq.oz.au (Richard Wong)
Date:	Tue, 4 Jul 1995 21:38:58 +0900
Subject:	Re: CCL: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?
>
There is a recent article (J. Phys. Chem. 1995, Vol 99, p8582-8588) which
reported the performance of a variety theoretical procedures, UHF, UMP2,
PMP2, RMP2, UB-LYP, UQCISD and UQCISD(T), for studying open-shell systems.
Although the paper is focused on radical addition reactions, the results
should be applicable to general spin contaminiation problem of open-shell
systems (radicals and radical cations).

                                                            Cheers! Richard


 ++~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~++
 ||         __  |\          Dr. Ming Wah (Richard) Wong                   ||
 ||        /  |_| \         ----------------------------------------------||
 ||      .'        \        Department of Chemistry                       ||
 ||     /          *\       The University of Queensland                  ||
 ||     \     __    /       Brisbane, Qld 4072, Australia                 ||
 ||      \_.-'  \_ /        Fax: +61 7 365 4299 | Phone: +61 7 365 3829   ||
 ||               v         email address: wong ^at^ chem.chemistry.uq.oz.au   ||
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