atomic charges

From: "FOUNTAIN, KEN" <SC18%NEMOMUS.BITNET &$at$& OHSTVMA.ACS.OHIO-STATE.EDU>
Subject: atomic charges
Date: Mon, 17 Feb 92 13:47:34 EST

Dear Netters:
 I am interested in the discussion of atomic charges going on.  It seems
 that the most realistic methods for atomic charges is the integrated
 atoms-in-molecules method of Bader.  He used (wrote) a program called
 PROAIM for use with Gaussian versions.
 A prgram like this one would be extremely helpful for the semi-empirical
 MO community.  Has anyone written such a program or contemplating one to
 be written?  A specific problem in following charge transfers along
 reaction coordinates could be attacked (See SS Shaik literature on
 SN2 reactions for an appreciation of the magnitude of the problem.
 Notably Prog. Phys. Orgn. Chem. vol 15, 1985 "The Collage of SN2 Reactio
 Reactions")
 The problem of exploring entire reaction potential energies surfaces
 following both energy and charge is too great for ab initio efforts
 just now.
 Any help is appreciated  K.R.Fountain/ SC18 &$at$& NEMOMUS