Subject: summary of energy decomposition method

From: Ohyun Kwon <ok16!at!mail.gatech.edu>
Date: Tue, 25 Nov 2003 13:44:30 -0500 (EST)

Dear CCLers;
The summary of the answers for my question about energy decomposition
methods is as follows.

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Date: Tue, 18 Nov 2003 13:47:54 -0700
From: Tapas Kar <tapaskar!at!cc.usu.edu>
To: Ohyun Kwon <ok16!at!mail.gatech.edu>, chemistry!at!ccl.net
Subject: RE: energy decomposition method

Hi,
One such possibility is Gamess(USA) for Morokuma energy decomposition
scheme.
Thanks,
Tapas

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Date: Tue, 18 Nov 2003 23:49:24 +0100
From: Fabrice Leclerc <Fabrice.Leclerc!at!maem.uhp-nancy.fr>
To: Ohyun Kwon <ok16!at!mail.gatech.edu>
Subject: Re: CCL:energy decomposition method

The NBO package (NBO 5.0, http://www.chem.wisc.edu/~nbo5) allows to run
natural
energy decomposition analysis (NEDA). The energy decomposition is
calculated in a
different way with respect to Morokuma analyses (see bibliography from
GlendeningTimes New Roman). It does often converge easier and faster. I
recommend
the method particularly for big or complex systems. The program can be
interfaced
to GAMESS(US), GAUSSIAN and other QM packages.

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Date: Wed, 19 Nov 2003 08:54:07 +0100
From: Stan van Gisbergen <vgisberg!at!few.vu.nl>
To: Ohyun Kwon <ok16!at!mail.gatech.edu>
Cc: chemistry!at!ccl.net
Subject: 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

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Date: Wed, 19 Nov 2003 09:38:28 +0100
From: "Gerd [iso-8859-1] Rther" <gerd!at!schrodinger.com>
To: Ohyun Kwon <ok16!at!mail.gatech.edu>
Subject: Re: CCL:energy decomposition method

Hi,

you can use the Program Apost by Istvan Mayer a posteriori if you have
http://occam.chemres.hu/programs/
see the readme files there and an accepted paper
"An exact chemical decomposition scheme for
the molecular energy" by Istvan Mayer, which will appear in Chem. Phys.
Letters.

Gerd

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Date: Wed, 19 Nov 2003 10:23:14 +0100
From: Marcel Swart <swart!at!chem.vu.nl>
To: Ohyun Kwon <ok16!at!mail.gatech.edu>
Cc: chemistry!at!ccl.net
Subject: Re: CCL:energy decomposition method

One of the strong points of ADF (http://www.scm.com) is its energy
decomposition
analysis,
see also:

F.M. Bickelhaupt and E.J. Baerends,
"Kohn-Sham Density Functional Theory: Predicting and Understanding
Chemistry"
In: Rev. Comput. Chem.; Lipkowitz, K. B. and Boyd, D. B., Eds.;
Wiley-VCH: New York, 2000, Vol. 15, 1-86.

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Date: Thu, 20 Nov 2003 14:27:00 +0100
From: marquez!at!us.es
To: ohyun.kwon!at!chemistry.gatech.edu
Subject: CCL: energy decomposition analysis

Hi,

Besides the Morokuma analysis there is also the CSOV (Constrainded Space
Orbital Variations) energy decomposition analysis from Paul Bagus. It
allows you to decompose the interaction energy between two fragments in
terms of polarization of each fragment an charge transfer from one
fragment to the other one. It is currently implemented in the HONDO
program and currently I'm working in extending the analysis to allow one
of the fragments to be described by a multireference wavefunction. If
you are interested let me know.

Yours,

-- 

Dr. Antonio M. Marquez
Dpt. of Physical Chemistry                      Dpto. de Quimica Fisica
University of Seville                           Universidad de Sevilla
E-41012 Seville (SPAIN)                         41012-Sevilla
Phone:  34-95-4557177                           FAX: 34-95-4557174

--

Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon!at!chemistry.gatech.edu