Subject: RE: Semi-empirical parameterization...

From: [email-masked] (Craig W. Burkhart)
Date: Wed, 13 Apr 94 17:43:00 -0400

Netters...

I think it is about time that the "semi-empirical" parameter sets
be opened up. Joe Leonard makes a very strong case regarding the
ability to use larger parameter sets and larger small molecules.
I would also suspect that a better set of experimental data could
be used--for example, the use of molecular dipoles, etc. are next
to worthless in computing heats of reactions, so why use them
in the parameter set?

This whole field has been closed for a long time. The recent
remarks regarding AM1 - PM3 show how one camp can complain about
the splinter in someone else's eye while neglecting the large
piece of lumber in their own. A good honest discussion of
parameterization sets and a forthright, open attempt to better
the methods is called for.

Thanks to Joe Leonard for having the guts to suggest a
worthy proposal.

--------------------------------------------------------------------------
Craig W. Burkhart, Ph.D.                   Senior Research Chemist 
E-mail: [email-masked]             The Goodyear Tire & Rubber Co.
Fone:   216.796.3163                       Research Center
Fax:    216.796.3304                       142 Goodyear Boulevard
					   Akron, OH   44305
--------------------------------------------------------------------------
For a successful technology, reality must take precedence over
public relations, for Nature cannot be fooled - Feynman
--------------------------------------------------------------------------