Subject: Re: CCL:energy decomposition method

From: Stan van Gisbergen <vgisberg$at$few.vu.nl>
Date: Wed, 19 Nov 2003 08:54:07 +0100

Dear Dr. Kwon,

The Amsterdam Density Functional (ADF) program (http://www.scm.com)  
uses an adaptation of Morokuma's
bond energy decomposition to the Kohn-Sham molecular orbital method,  
which works also for unrestricted calculations.
This leads to a split up of the bond energy in electrostatic energy,  
steric repulsion, Pauli repulsion,
and orbital interactions. The latter are symmetry decomposed according  
to the Ziegler transition state method.

Best regards,
Stan van Gisbergen, Scientific Computing & Modelling

On Tuesday, November 18, 2003, at 09:01 PM, Ohyun Kwon wrote:

> Dear CCLers;
> Would you please give me some information about energy decomposition
> method and QM softwares for the energy decomposition analysis?
> Thank you very much for your kind attention.
>
> Yours,
>
> Tommy Ohyun Kwon, Ph.D
> School of Chemistry and Biochemistry
> Georgia Institute of Technology
> Atlanta Georgia, 30332
> Email: ohyun.kwon$at$chemistry.gatech.edu
>
>
>
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