From:	"Eugene Radchenko" <eugene %-% at %-% qsar.chem.msu.su>
Date:	Wed, 21 Jun 1995 21:33:42 +0400 (MSD)
Subject:	Opinions on the quantum charges ?

Dear CCLers,

I would like to know what is the current opinion concerning the atomic
charges calculated by the quantum-chemical methods, especially for the
charged species. I mean their strong tendency to produce over-pronounced
charge separation. I might even try to reconcile myself with slight negative
charge on nitrogen in ammonium, but rather high POSITIVE charge on carbon
in (fluorinated) carbANIONS absolutely kills me.
I wonder whether it might actually be computational artifact induced by,
for instance, improper basis set selection or atom partitioning?

I would highly appreciate any comments on this problem. I will post the
summary of the responces if there would be any.

    Thank you in advance                 Eugene

--
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Eugene V. Radchenko           Graduate Student in Computer Chemistry
E-mail: eugene : at : qsar.chem.msu.su                Fax: +7-(095)939-0290
Ordinary mail:  Chair of Organic Chemistry, Department of Chemistry,
                      Moscow State University, 119899 Moscow, Russia
*****************  Disappearances are deceptive  *******************



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