Subject: Anion basis sets for excited state calculations

From: Charles Martin <[email-masked]>
Date: Wed, 27 Nov 1996 00:27:10 -0800

Hello Netters,

	I am running ab initio excited state calculations on 
phenolate [Bz-O(-)] and some larger, conjugated phenolate derivatives.

	I am hoping that someone has some experience in choosing
the proper ab initio basis set (i.e. do I need special functions
for the O- non-bonding orbitals) and the selection of the
LUMO orbitals for a correlated, multi-reference configuration
calculation.  I have seen only 1 recent Bz-O(-) calculations
using the CASPT2 method, but the details are scarce. Perhaps
some of you have performed CASPT2, MRSDCI, EOM-type, etc.,
calculations on negative ions of this type and have some
experience that you could share with me?

	Thanks in advance

	Chuck Martin

-- 
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 ||     Charles H. Martin                            ||
 ||     2-004 Center for Science and Technology      ||
 ||     W. M. Keck Center for Molecular Electronics  ||
 ||     Department of Chemistry                      ||
 ||     Syracuse University                          ||
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