From chemistry-request@server.ccl.net Mon Apr 26 03:53:07 1999 Received: from nenuphar.saclay.cea.fr (nenuphar.saclay.cea.fr [132.166.192.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA29462 for ; Mon, 26 Apr 1999 03:53:06 -0400 Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20) with ESMTP id JAA19786 for ; Mon, 26 Apr 1999 09:50:20 +0200 (MET DST) Received: from styx.bruyeres.cea.fr (styx-e76.bruyeres.cea.fr [132.165.76.3]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20) with SMTP id JAA01815; Mon, 26 Apr 1999 09:48:43 +0200 (MET DST) Received: by styx.bruyeres.cea.fr (CEANET-1.1+) id AA07737; Mon, 26 Apr 1999 09:48:42 +0200 Received: from indre.ripault.cea.fr(132.165.32.1) by styx via smap id sma007685; Mon Apr 26 09:47:58 1999 Received: from ripault.cea.fr (manse.ripault.cea.fr [132.165.32.9]) by ripault.cea.fr. (8.8.7/8.7.3) with ESMTP id JAA29861; Mon, 26 Apr 1999 09:46:20 +0200 Received: from manse.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.7/8.8.7) with SMTP id IAA11342; Mon, 26 Apr 1999 08:48:52 +0200 Sender: mathieu@ripault.cea.fr Message-Id: <37240C53.6E3B8026@ripault.cea.fr> Date: Mon, 26 Apr 1999 06:48:51 +0000 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.01 (X11; I; Linux 2.0.32 i586) Mime-Version: 1.0 To: "Dr. Peter Burger" Cc: chemistry@server.ccl.net Subject: Re: CCL:optimizer/Transition States References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Content-Transfer-Encoding: 7bit Dear Peter > The idea is to interface the optimizer with a different program that > I am using here in that I would require the source code > (Fortran would be best). Wouldn't the popular book "Numerical Recipes in Fortran" (Cambridge University Press, by Press, Flannery et al.) match your need ? I used routines of this book to perform local geometry optimizations and simulated annealing in cartesian coordinates, including constraints. To use a global search algorithm in internal coordinates, the main difference, to me, is to care with the differential volume element in internal coordinates if one wants to ensure uniform sampling in cartesian space. > Different optimization routines/algorithms were obviously a plus. I am specially concerned with OPTIMIZATION ALGORITHMS FOR TRANSITION STATES. I know those implemented in Gaussian and Ampac, but would be interested in getting a more exhaustive account (any review articles?) about all such algorithms. Regards -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85