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
The problem of exploring entire reaction potential energies surfaces
following both energy and charge is too great for ab initio efforts
Any help is appreciated K.R.Fountain/ SC18 &$at$& NEMOMUS