From chemistry-request ^%at%^ ccl.net Tue Nov 25 13:46:20 2003 Received: from hellmouth2.gatech.edu (hellmouth2.gatech.edu [130.207.165.162]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAPIjmNL011412 for ; Tue, 25 Nov 2003 13:45:49 -0500 Received: from hellmouth2.gatech.edu (localhost [127.0.0.1]) by hellmouth2.gatech.edu (Postfix) with SMTP id 29DA6A8CD for ; Tue, 25 Nov 2003 13:45:48 -0500 (EST) (envelope-from ok16!at!mail.gatech.edu) Received: from acmey.gatech.edu (acmey.prism.gatech.edu [130.207.171.27]) by hellmouth2.gatech.edu (Postfix) with ESMTP id B1F16A6FB for ; Tue, 25 Nov 2003 13:44:30 -0500 (EST) (envelope-from ok16!at!mail.gatech.edu) Received: by acmey.gatech.edu (Postfix, from userid 11564) id 7248631F25; Tue, 25 Nov 2003 13:44:30 -0500 (EST) Received: from localhost (localhost [127.0.0.1]) by acmey.gatech.edu (Postfix) with ESMTP id 69D4A330FB for ; Tue, 25 Nov 2003 13:44:30 -0500 (EST) (envelope-from ok16!at!mail.gatech.edu) Date: Tue, 25 Nov 2003 13:44:30 -0500 (EST) From: Ohyun Kwon X-X-Sender: Reply-To: Tommy Ohyun Kwon To: Subject: summary of energy decomposition method Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.1 required=7.0 tests=FROM_ENDS_IN_NUMS,MAILTO_TO_SPAM_ADDR,USER_AGENT_PINE version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) 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 To: Ohyun Kwon , 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 To: Ohyun Kwon 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 To: Ohyun Kwon 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" To: Ohyun Kwon 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 To: Ohyun Kwon 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