Subject: Aromaticity

From: Gary Breton <[email-masked]>
Date: Fri, 10 Nov 2000 08:59:42 -0500

Hello all,

If one is interested in optimizing the geometry of a molecule that has the
POSSIBILITY of exhibiting "aromatic" characteristics (i.e., does the
molecule "flatten" to allow good orbital overlap even though at "lower"
levels of calculations [e.g. RHF/3-21G] it does not) is it necessary to move
to UHF versus RHF calculations (e.g. UHF/6-31G*)?  Will 6-31G* properly
"find" aromaticity where it may exist?

Many thanks!

Gary W. Breton
Department of Chemistry
Berry College
PO Box 495016
Mount Berry, GA 30149