Re: CCL:energy decomposition method



 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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