From chemistry-request@ccl.net Mon Mar 29 17:04:03 2004 Received: from ilion.bio.sunysb.edu (ilion.bio.sunysb.edu [129.49.94.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i2TM42js014997 for ; Mon, 29 Mar 2004 17:04:02 -0500 Received: from ilion.bio.sunysb.edu (ilion.bio.sunysb.edu [129.49.94.22]) by ilion.bio.sunysb.edu (SGI-8.12.5/8.12.5) with ESMTP id i2TM79mk122092 for ; Mon, 29 Mar 2004 17:07:13 -0500 (EST) Message-ID: <40689E0C.4010103..at..ilion.bio.sunysb.edu> Date: Mon, 29 Mar 2004 17:07:08 -0500 From: Guanglei Cui Reply-To: cuigl..at..psu.edu Organization: Penn. State Univ. User-Agent: Mozilla Thunderbird 0.5 (Macintosh/20040208) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry..at..ccl.net Subject: force constant and zmatrix Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit 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, I tried some frequency calculation with Gaussian03 to obtain the force constants of certain internal degree of freedom. However, the results depended greatly on how the input z-matrix is defined. My question is why this projection is z-matrix-definition dependent, and what is the best way to do such calculations. Thanks in advance. Guanglei Return-Path: Message-ID: <4067EDDE.2000805_at_beilstein-gmbh.de> Date: Mon, 29 Mar 2004 09:35:26 +0000 From: "Dr. Jochen Zuegge" To: jlabanow_at_nd.edu Subject: 04.05.24-28 Beilstein Bozen Workshop 2004, Bozen, Italy - Update Beilstein Bozen Workshop The Chemical Theatre of Biological Systems May 24th-28th, 2004, Bozen, Italy. Please find the latest on the scientific program, as well as, general and registration information on our web site: www.beilstein-institut.de/events The Beilstein workshops address contemporary issues in the chemical and related sciences by employing an interdisciplinary approach. Scientists > from a wide range of areas -- often outside chemistry -- are invited to present aspects of their work for discussion with the aim of not only to advance science, but also, to enhance interdisciplinary communication. One of the most current challenging problems of the natural and life sciences is the understanding and prediction of the biological chemistry of the cell, with particular reference to the role of organic compounds therein. These molecules are the products of highly refined in-vivo and in-vitro organic syntheses; they have complex biological functions -- making up the systems themselves as well as interacting with and perturbing them. It is our belief that advances can only realistically be achieved in an interdisciplinary environment, where the lines of thought of different scientific cultures are related sufficiently to each other that given the right circumstances, interactions can take place and new developments can follow. By raising the curtain on the Chemical Theatre of Biological Systems and through the performances of players invited from the areas of chemical, biological and information sciences, our aim is that this workshop, supported by the active participation of the audience, will afford new insights into contemporary scientific issues. The workshop will take place in the historic Hotel Schloss Korb. The setting and the limited number of participants (ca. 50-60), provide a very convivial atmosphere for the ready exchange of thoughts and ideas. Places at the workshop are limited and will be allocated on a first-come basis. We have an excellent line-up of speakers including: Chris Adami, California Institute of Technology Konrad Bleicher, F. Hoffman-La Roche Ltd. Virginia Cornish, Columbia University Athel Cornish-Bowden, CNRS Marseille Kevin Davies, Bio-It World Ernesto Freire, Johns Hopkins University Johann Gasteiger, University of Erlangen-N|rnberg Richard Goldstein, National Institute for Medical Research Douglas Kell, UMIST Hugo Kubinyi, University of Heidelberg Steven Ley, University of Cambridge Alex MacDonald, F. Hoffman-La Roche Ltd. Alan Mark, University of Groningen Keith Russell, AstraZeneca Gisbert Schneider, University of Frankfurt Thomas Schneider, National Cancer Institute Holger Wallmeier, Aventis Nicholas Westwood, University of St. Andrews Peter Willett, University of Sheffield www.beilstein-institut.de/events ----------------------------------------- Dr. Martin G. Hicks Beilstein-Institut Trakehner Str. 7-9 60487 Frankfurt am Main Tel: +49 (0)69 716732 20 Fax: +49 (0)69 716732 19 mhicks_at_beilstein-institut.de -- Dr. Jochen Z|gge Beilstein GmbH Trakehner Str. 7-9 60487 Frankfurt Tel.: ++49 +69 716731 34 Fax.: ++49 +69 716732 19 E-Mail: jzuegge_at_beilstein-gmbh.de