From chemistry-request@ccl.net Wed Nov 19 02:54:20 2003 Received: from ozone.cs.vu.nl (ozone.cs.vu.nl [130.37.24.158]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAJ7rlRW016346 for ; Wed, 19 Nov 2003 02:53:48 -0500 Received: from few.vu.nl (vanadium.chem.vu.nl [130.37.144.79]) by ozone.cs.vu.nl with esmtp (Smail #87) id m1AMN9m-000NG7C; Wed, 19 Nov 2003 08:53 +0100 Date: Wed, 19 Nov 2003 08:54:07 +0100 Subject: Re: CCL:energy decomposition method Content-Type: text/plain; delsp=yes; charset=US-ASCII; format=flowed Mime-Version: 1.0 (Apple Message framework v552) Cc: To: Ohyun Kwon From: Stan van Gisbergen In-Reply-To: Message-Id: <8D4C5B83-1A65-11D8-9DB3-000393D443AC$at$few.vu.nl> Content-Transfer-Encoding: 7bit X-Mailer: Apple Mail (2.552) X-Spam-Status: No, hits=-2.0 required=7.0 tests=EMAIL_ATTRIBUTION,IN_REP_TO,QUOTED_EMAIL_TEXT, REPLY_WITH_QUOTES,USER_AGENT_APPLEMAIL version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) 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 > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY$at$ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST$at$ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jkl$at$ccl.net (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+