From chemistry-request@www.ccl.net Sun Jan 31 15:14:04 1999 Received: from oxmail.ox.ac.uk (oxmail1.ox.ac.uk [129.67.1.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA02148 Sun, 31 Jan 1999 15:14:03 -0500 (EST) Received: from ermine.ox.ac.uk ([163.1.2.13]) by oxmail.ox.ac.uk with esmtp (Exim 2.10 #1) id 1073Fp-0007SC-00 for chemistry@www.ccl.net; Sun, 31 Jan 1999 20:14:01 +0000 Received: from oums0054 (helo=localhost) by ermine.ox.ac.uk with local-smtp (Exim 2.10 #2) id 1073Fp-0005Ul-00 for chemistry@www.ccl.net; Sun, 31 Jan 1999 20:14:01 +0000 Date: Sun, 31 Jan 1999 20:14:01 +0000 (GMT) From: "Ivan I. Oleinik" To: chemistry@www.ccl.net Subject: Transition state search with GRADIENTS only Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, I work with solid-state systems containing large number of atoms. In this case, standard approaches for searching transition state using Hessians are very restrictive due to high computational demand. Are there any methods for transition state search which use only gradients, not second derivatives. Any technical details, references as well as freely available implementations would be greatly appreciated. Ivan Oleinik. ------------------------------------------------------------------------ Ivan I. Oleinik E-mail : ivan.oleinik@materials.ox.ac.uk Department of Materials University of Oxford Parks Road Oxford OX1 3PH Tel : +44 (0)1865 283325 United Kingdom Fax : +44 (0)1865 273764 ------------------------------------------------------------------------