Subject: Energy Decomposition Analysis for strongly bonded systems

From: Qingfang Wang <[email-masked]>
Date: Thu, 15 May 2003 23:25:33 -0400 (EDT)

Dear CCL folks,

Is there any code to do some EDA analysis for system where a strong
covalent bond is formed? Thanks.

Qingfang Wang
Department of Chemistry
Emory University
Tel 4047272381

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From: Jiali Gao <[email-masked]>
Date: Fri, 16 May 2003 16:07:33 -0500

Qingfang, You may find a couple of papers that Professor Yirong Mo and I 
published
to be relevant to your question. The references are:

   1. Y. Mo, Y. Zhang, J. Gao, "A Simple Electrostatic Model for
      Trisilylamine: Theoretical Examinations of the n? s* Negative
      Hyperconjugation, p p?pd Bonding, and Stereoelectronic
      Interaction." Journal of the American Chemical Society, 1999, 121,
      5737-5742.

   1. Y. Mo, J. Gao, S. D. Peyerimhoff, "Energy Decomposition Analysis
      of Intermolecular Interactions using a Block-localized
      Wavefunction Approach." Journal of Chemical Physics , 2000, 112,
      5530-5538.

   1. Y. Mo, J. Gao, "Polarization and Charge-Transfer Effects in Lewis
      Acid-Base Complexes." Journal of Physical Chemistry, 2001, 105,
      6530-6536.

The last two papers include examples that have significant covalent 
character for which other energy
decomposition methods fail completely especially when large basis sets 
are used.

Jiali Gao

Qingfang Wang wrote:

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Jiali Gao
Department of Chemistry and Digital Technology Center
University of Minnesota, Minneapolis, MN 55455
[email-masked], phone: 612-625-0769, fax: 612-626-7541
http://vesta.chem.umn.edu
DGS, Scientific Computation Graduate Program
http://www.scicomp.umn.edu
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