CCL: Condensed Fukui Functions

From: "Noel O'Boyle" <noel.oboyle2]=[mail.dcu.ie>
Subject: CCL: Condensed Fukui Functions
Date: Mon, 10 Oct 2005 16:20:11 +0100

 Sent to CCL by: "Noel O'Boyle" [noel.oboyle2:+:mail.dcu.ie]
 I think that Hirshfeld population analysis has been shown to be one of
 the best methods for calculating condensed Fukui functions (at least
 compared to mulliken population analysis and its close relatives).
 Noel
 On Mon, 2005-10-10 at 14:51 +0200, b wafaa wafaab2*_*yahoo.fr wrote:
 > Dear CCLers,
 > We have some problems in the prediction of reactivity when we
 > calculate condensed Fukui functions with the finite difference
 > approximation using N, N-1 and N+1 systems.
 > In your opinion, what is the best method for the calculation of these
 > indexes ?
 > Which population analysis do you suggest ?
 > Sincerely
 >
 >
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