Subject: Opinions on the quantum charges ?

From: "Eugene Radchenko" <[email-masked]>
Date: Wed, 21 Jun 1995 21:33:42 +0400 (MSD)

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: [email-masked]                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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From: Mike Kotelyanski <[email-masked]>
Date: Thu, 22 Jun 1995 11:00:22 +22293638 (EDT)

This is very interesting question for me too, would be very
grateful for the summary
Mike

On Wed, 21 Jun 1995, Eugene Radchenko wrote:

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