Subject: ESP / AIM charge fits based ON DFT wavef'n?

From: "Michael D. Bartberger" <[email-masked]>
Date: Thu, 9 Jan 1997 17:22:33 -0500 (EST)

Hello all:

I was curious as to whether anyone had considered the 'validity' of
various methods of charge fitting using DFT densities, as compared to
those of, say, SCF or MP2.

We are investigating B3LYP in the computation of bond energies in a
series of hydrofluorocarbons.  We are interested in partial charges and
how this relates to the BDE.  As we have the DFT BDE values, I'd like to
use charges based on this method as well, rather than than that of SCF or
MP2.

I suppose the question is, has anyone considered the use of the 
typical (Mulliken, ESP, or AIM-based) charge schemes with DFT densities,
and / or compared them to those using SCF or MP2 values?  I'd appreciate
any references, personal accounts, or general sentiments about this. 
I'll certainly summarize.  

Thanks very much,

-Michael
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 Michael D. Bartberger         [email-masked]        TEL: (352) 392-3580
 Department of Chemistry       [email-masked]         FAX: (352) 846-0296
 University of Florida
 Gainesville, FL  32611
 USA
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