Subject: CCL: optimization with internal coordinates

From: Silviu Zilberman <silviu[at]Princeton.EDU>
Date: Mon, 27 Sep 2004 10:57:40 -0400

Hi,

I just recently came across a paper by Jon Baker, Alain Kessi and
Bernard Delley [J. Chem. Phys. 105(1), 192, (1996): "The generation and
use of delocalized internal coordinates in geometry optimization"] that
describes an efficient algorithm for geometry optimization in
delocalized internal coordinates. One of the references there is to a
suite of programs by J. Baker called OPTIMIZE, that carries out that
particular algorithm. I could not find on the web any trace of neither
the author, nor the computer code. I did find that it was incorporated
in two commercial products.

1. Does anyone has a pointer to the author of the code or the code itself?
2. Are there free computer codes that implements that algorithm?
3. Are there free computer codes that implement other internal
coordinates optimization, such as redundant internal coordinates method?

Any suggestions are greatly appreciated,
Silviu.

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Zilberman Silviu, PhD

213 Frick Laboratory,
Department of Chemistry,
Princeton University
Princeton, NJ 08544, USA

phone: 609-258-1834
fax:   609-258-6746
silviu[at]Princeton.EDU
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