Subject: simple geometry optimization

From: [email-masked] (Francois Savary)
Date: Wed, 12 Oct 1994 08:50:18 +0100

Dear CCListers,

I think my previous question was not very clearly formulated, in fact, I
have posted this request for a friend who has developed a molecular graphics
package and who is interested by adding a model builder. So the question is
does someone know where we could find a code source of a program which would
simply PREoptimize the structure trying to reproduce common known distances
and angles, to obtain a crude geometry as a starting point for more
elaborated quantum chemical geometry optimization. The best would be a model
without any parameters so to be universal. I know two molecular packages
that have really nice model builder implemented, Spartan and HyperChem. Can
somebody help us?

As people seems to be quite interested in such a program, I will summarize
if I get interesting answers.

Francois Savary
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Francois Savary
University of Geneva
Department of Physical Chemistry CHIFI Weber
30 quai Ernest-Ansermet
CH-1211 Geneva 4

Lab       : 112
Phone     : +4122 702 65 32
Fax       : +4122 702 65 18
e-mail    : [email-masked]
HTML      : http://scsg9.unige.ch/tabmat.html  (in french)
          : http://scsg9.unige.ch/eng/toc.html (in english)
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