Subject: optimization with internal coordinates

From: Silviu Zilberman <silviu[at]Princeton.EDU>
Date: Mon, 27 Sep 2004 10:46:21 -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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