Subject: force constant and zmatrix

From: Guanglei Cui <cuigl..at..ilion.bio.sunysb.edu>
Date: Mon, 29 Mar 2004 17:07:08 -0500

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

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Message-ID: <4067EDDE.2000805_at_beilstein-gmbh.de>
Date: Mon, 29 Mar 2004 09:35:26 +0000
From: "Dr. Jochen Zuegge" <jzuegge_at_beilstein-gmbh.de>
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