From chemistry-request@ccl.net Mon Feb 17 15:11:39 1992 Date: Mon, 17 Feb 92 13:47:34 EST From: "FOUNTAIN, KEN" To: Subject: atomic charges Status: R 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@NEMOMUS