Subject: Snake Oil...

From: [email-masked] (Craig W. Burkhart)
Date: Tue, 19 Apr 94 14:40:30 -0400

Don't worry Chuck, you're not alone in this escapade.

I have read the "snake oil" position. Needless to say, I'm NOT
a happy camper. I second the reaction by Chuck Letner.

I'm also sure that molecular forcefield developers will be
happy to know that what they do is not REALLY chemistry. REALLY NOW.
I'm sure that anyone that does molecular statistical mechanics
will be resting better knowing that their need for accuracy
is nothing more than "number-twiddling of the highest order". Indeed,
all those people trying to compute macroscopic thermodynamic
properties will be relieved that they no longer have to worry about
the CHEMISTRY of the problem.

This is nothing more than a question of scale. If you accept that
following electrons is a finer-scale problem than following atoms
(a reasonable one to me), it is not true that because it is a
more finely grained problem that we should abandon the thought
that chemistry is NOT in the coarser one. Since the majority of my work
is in molecular mechanics, I would be the first to call it empirical.
But because we fit things to a different functional form
(one that London derived from quantum principles in the 30's)
that lumps some of the "chemistry" into a more generic equation,
then it is not as worthy of being called CHEMISTRY. I guess that
because I do statistical mechanics problems, then MY work is
REAL CHEMISTRY compared to people who do phase separation modeling
or other forms of morphology modeling. WRONG. This form of
argument, as it is not substantial, makes me more than a
little irritated.

The point about ab initio methods being a parameterization also
misses the mark. The great advantage of standard Hartree-Fock
ab initio methods over semi-empirical methods is that they
normally CONVERGE to an answer that you can have some faith in.
The faith comes in the numbers...the better the numbers, the
better the faith. No more, no less.

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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
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For a successful technology, reality must take precedence over
public relations, for Nature cannot be fooled - Feynman
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