Re: CCL:energy decomposition method
- From: Stan van Gisbergen <vgisberg$at$few.vu.nl>
- Subject: Re: CCL:energy decomposition method
- 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.
Stan van Gisbergen, Scientific Computing & Modelling
On Tuesday, November 18, 2003, at 09:01 PM, Ohyun Kwon wrote:
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.
Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
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