Re: CCL:d-orbitals and transition metals in semiempirical methods



 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 not be discussed due to unpublished and undescribed method was applied.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
 >
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  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.
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