Energy decomposition with G03
- From: Paul Fleurat-Lessard
<Paul.Fleurat-Lessard~at~ens-lyon.fr>
- Subject: Energy decomposition with G03
- Date: Mon, 30 May 2005 14:15:13 +0200
Dear CCLers,
I am using Gaussian03 to analyse a molecule consisting of two fragments
linked by a weak bond (kind of H-bond). I would like to analyse the
energetical origin of this bond with some kind of energy decomposition
scheme. i thought that the Morokuma scheme was available in G03 but I
cannot find the right keyword, can you help me ?
Do you know some other tools that can provide such an analysis ?
On the same topic, I would also like to analyse this complexe using a
fragment approach (because in some cases, the two fragment are in fact
part of a larger molecule that adopts a cyclic geometry). I was using
such a tool within the exthuc program (FMO option), and I know that
there is something similar in ADF... but I cannot find anything in
G03... do you know a tool for this ?
Thanks in advance,
Paul.
--
Fleurat-Lessard Paul, Lecturer e-mail: Paul.Fleurat-Lessard~at~ens-lyon.fr
Laboratoire de Chimie
Ecole Normale Supirieure de Lyon Tel: + 33 (0)4 72 72 81 54
46, Allie d'Italie Fax: + 33 (0)4 72 72 88 60
69364 Lyon Cedex 07
Si vous ne pouvez expliquer un concept ` un enfant de six ans,
c'est que vous ne le comprenez pas complhtement.
Albert Einstein