From chemistry-request@ccl.net Wed Jan 14 20:24:48 2004 Received: from smtp3.Stanford.EDU (smtp3.Stanford.EDU [171.67.16.117]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i0F1Olc1014926 for ; Wed, 14 Jan 2004 20:24:47 -0500 Received: from cardinal5.Stanford.EDU (cardinal5.Stanford.EDU [171.64.15.253]) by smtp3.Stanford.EDU (8.12.10/8.12.10) with ESMTP id i0F1PSGX013904; Wed, 14 Jan 2004 17:25:28 -0800 Received: from cardinal5.Stanford.EDU (localhost.localdomain [127.0.0.1]) by cardinal5.Stanford.EDU (8.12.10/8.12.10) with ESMTP id i0F1PROp025676; Wed, 14 Jan 2004 17:25:27 -0800 Received: (from gorelsky@localhost) by cardinal5.Stanford.EDU (8.12.10/8.12.8/Submit) id i0F1PQE8025675; Wed, 14 Jan 2004 17:25:26 -0800 Date: Wed, 14 Jan 2004 17:25:26 -0800 (PST) From: "S.I.Gorelsky" To: Vladimir Khavryutchenko cc: CHEMISTRY)at(ccl.net Subject: Re: CCL:d-orbitals and transition metals in semiempirical methods In-Reply-To: <000a01c3daea$68d77920$0400000a)at(compchem.kiev.ua> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net I believe the most recent review about semiempirical methods for transition metals can be found in Comprehensive Coordination Chemistry-II, T. J. Meyer, J. A. McCleverty, Eds.; Elsevier: 2003, Vol. 2, Chapter 2.38, pp 467-489. This book has been published only a few weeks ago. Regarding the SINDO and MSINDO methods, here is the link: http://www.theochem.uni-hannover.de/software.html You can ask the authors for a copy of the software. With regards, S. Gorelsky On Thu, 15 Jan 2004, Vladimir Khavryutchenko wrote: > Dear CCL'ers > > I am interested in d-orbitals and transition metals in the modern semiempirical quantum chemical methods and their realizations. If anyone knows of the good articles, reviews and so on, please, inform me and, if it is possible, send me a copy or file. We have some difficulty with scientific journals and books last 15 years. > If anyone knows of the method, introduced into MOPAC6/7 for the transition metals? There is not parameterization for these elements, but the parameter set is available from HyperChemT 7 from Hypercube, Inc. The parameter's files are not marked as copyrighted. Evaluation copy of HyperChemT 7 can compute some transition metal compounds, but there are not any references about used method, due to Stewart's PM3 method was designed for sp-basis only. Up to me, it means that all results, obtained using HyperChemT 7 for transition metal compounds can not be discussed due to unpublished and undescribed method was applied. > > If anyone knows of the sites or other open sources for the SINDO and MSINDO method, please, inform me too. It is a pity, that new method developing is only for the commercial software. LINUX history is a good example for the collective developing of the complicated software. > I'll be happy to know more about this and, if these problems are interesting, I'll post the replies. I am ready to discuss these problems directly. > > > > Thank you in advance, > Vladimir > > > VladimirKhavryutchenko > PhD in chemistry > Computation Chemistry Group > Institute for Sorbtion and Problem of Endoecology > National Academy of Science of Ukraine, Kiyv > UKRAINE > Phone: +38(044)563-42-74 > e-mail: vkhavr)at(compchem.kiev.ua > ---------------------------------------------------------------- Dr S.I. Gorelsky, Department of Chemistry, Stanford University Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA Phone: (650) 723-0041. Fax: (650) 723-0553. ----------------------------------------------------------------