From chemistry-request- at -server.ccl.net  Wed Nov  3 09:42:02 1999
Received: from fsuj20.rz.uni-jena.de (fsuj20.rz.uni-jena.de [141.35.1.18])
	by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA07584
	for <CHEMISTRY -8 at 8- ccl.net>; Wed, 3 Nov 1999 09:42:01 -0500
Received: from pc04.chemie.uni-jena.de (pc04.chemie.uni-jena.de [141.35.29.60])
	by fsuj20.rz.uni-jena.de (8.9.1a/8.9.1) with SMTP id PAA22817
	for <CHEMISTRY |-at-| ccl.net>; Wed, 3 Nov 1999 15:36:40 +0100 (MET)
Received: from pc03.chemie.uni-jena.de by pc04.chemie.uni-jena.de (5.65v3.2/1.1.10.5/28Jan98-0152PM)
	id AA08933; Wed, 3 Nov 1999 15:36:39 +0100
Sender: goeller /at\pc04.chemie.uni-jena.de
Message-Id: <3820487A.63DE- at -pc04.chemie.uni-jena.de>
Date: Wed, 03 Nov 1999 15:36:42 +0100
From: Andreas Goeller <goeller.,at,.pc04.chemie.uni-jena.de>
X-Mailer: Mozilla 3.04Gold (X11; I; OSF1 V4.0 alpha)
Mime-Version: 1.0
To: CHEMISTRY;at;ccl.net
Subject: energy decomposition
Content-Type: text/plain; charset=us-ascii
Content-Transfer-Encoding: 7bit

Dear CCLers,

I'm looking for a method for intramolecular energy decomposition,
which is able to give the various contributions to the total energy
of rotational barriers like e.g. the ones in ethane, ethene ...

The decomposition schemes of Morokuma and also of Ziegler seem to be
applicable only for intermolecular interactions, as is the version
available in Gamess. With NBO analysis I get Fock matrix energy terms
for various bond bond interactions, but here it seems that I am
restricted to one localized mesomeric structure. 
I would like to have a consistent measure of steric, bonding and
antibonding, mesomeric contributions to total energy.
Is there any program available that can do this?
-- 
                                Andreas Goeller

---------------------------------------------------------------
   Dr. Andreas Goeller       Institut fuer Physikalische Chemie
                               Friedrich-Schiller-Universitaet
                                       Lessingstr. 10
phone: +49(0)-3641-948352               D-07743 Jena
  fax: +49(0)-3641-948302 (secretary)     Germany
email: goeller # - at - # pc04.chemie.uni-jena.de
http://www.uni-jena.de/chemie/photo/goeller/goeller.html
---------------------------------------------------------------
   Dr. Andreas Goeller   ehemals Computer Chemie Centrum

email: goeller %-% at %-% organik.uni-erlangen.de
http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
---------------------------------------------------------------