Subject: Energy decomposition with G03

From: Paul Fleurat-Lessard <Paul.Fleurat-Lessard~at~ens-lyon.fr>
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