From chemistry-request@server.ccl.net Sat Apr 24 13:31:10 1999 Received: from rzusuntk.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA19288 for ; Sat, 24 Apr 1999 13:31:10 -0400 Received: [from rzusgi.unizh.ch (chburger@rzusgif.unizh.ch [130.60.68.19]) by rzusuntk.unizh.ch (8.8.5/SMI-5.25) with SMTP id TAA10908 for ; Sat, 24 Apr 1999 19:27:09 +0200 (MET DST)] Date: Sat, 24 Apr 1999 19:27:09 +0200 (MDT) From: "Dr. Peter Burger" To: CHEMISTRY@ccl.net Subject: CCL: freely available geometry optimizer? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, I am in search for a freely available (short) geometry optimizer (for equilibrium & TS opt.), which can read in coordinates, gradients and energies externally from a file and generate geometry updates. 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). Preferably the optimizer should be capable of handling cartesian coordinates, Z-matrices and acknowledge applied geometrical constraints. Different optimization routines/algorithms were obviously a plus. Many thanks in advance, Peter ----------------------------------- Peter Burger University of Zuerich chburger@aci.unizh.ch