From chemistry-request@ccl.net Tue Mar 23 19:29:23 2004 Received: from watusi.nmrfam.wisc.edu (watusi.nmrfam.wisc.edu [144.92.4.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2O0TMjs008871 for ; Tue, 23 Mar 2004 19:29:22 -0500 Received: from watusi.nmrfam.wisc.edu (localhost [127.0.0.1]) by watusi.nmrfam.wisc.edu (SGI-8.12.5/8.12.5) with ESMTP id i2O0W6be294238; Tue, 23 Mar 2004 18:32:06 -0600 (CST) Received: from localhost (fuzery@localhost) by watusi.nmrfam.wisc.edu (SGI-8.12.5/8.12.5/Submit) with ESMTP id i2O0Voj4292998; Tue, 23 Mar 2004 18:32:01 -0600 (CST) Date: Tue, 23 Mar 2004 18:31:50 -0600 From: Anna Fuezery To: chemistry$at$ccl.net cc: fuzery$at$nmrfam.wisc.edu Subject: broken symmetry calculations using DFT methods Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 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 everyone, I would like to carry out some broken symmetry calculations on di-iron clusters using DFT methods and the Gaussian program. I have searched for articles on this subject, and although I have found many none seem to describe the practical aspects of how to do such calculations (eg. keywords to include in the input file). Do I just include the Guess=Mix keywords in the route section or do I need to add anything else? Furthermore, can I still use this option for di-iron clusters where one of the irons has been reduced (the Gaussian manual says the Guess=Mix keywords are for producing wavefunctions for singlet states and a reduced di-iron cluster would not fall in this category)? Any help is appreciated. Thanks, Anna Fuzery University of Wisconsin - Madison Department of Biochemistry - John Markley Lab 433 Babcock Dr. Madison, WI 53706-1544 (608) 262-4687 ext. 3118 fuzery$at$nmrfam.wisc.edu