From chemistry-request@ccl.net Mon Sep 27 09:46:56 2004 Received: from Princeton.EDU (postoffice02.Princeton.EDU [128.112.130.38]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8REktqm008594 for ; Mon, 27 Sep 2004 09:46:55 -0500 Received: from smtpserver1.Princeton.EDU (smtpserver1.Princeton.EDU [128.112.129.65]) by Princeton.EDU (8.12.9/8.12.9) with ESMTP id i8REvfid029117 for ; Mon, 27 Sep 2004 10:57:41 -0400 (EDT) Received: from Princeton.EDU (lotus.Princeton.EDU [128.112.81.82]) (authenticated bits=0) by smtpserver1.Princeton.EDU (8.12.9/8.12.9) with ESMTP id i8REvf0w007792 (version=TLSv1/SSLv3 cipher=RC4-MD5 bits=128 verify=NOT) for ; Mon, 27 Sep 2004 10:57:41 -0400 (EDT) Message-ID: <41582A64.80802[at]Princeton.EDU> Date: Mon, 27 Sep 2004 10:57:40 -0400 From: Silviu Zilberman User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6a) Gecko/20031029 X-Accept-Language: en-us, en, he MIME-Version: 1.0 To: chemistry[at]ccl.net Subject: CCL: optimization with internal coordinates Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net 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. -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%