energy decomposition

From: Andreas Goeller <goeller (+ at +) pc04.chemie.uni-jena.de>
Subject: energy decomposition
Date: Wed, 03 Nov 1999 15:36:42 +0100
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
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    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
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