summary of energy decomposition method



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