From chemistry-request@server.ccl.net Fri Jun 30 00:08:35 2000 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id AAA04852 for ; Fri, 30 Jun 2000 00:08:34 -0400 Received: from [150.46.162.72] (liset4.lib.okayama-u.ac.jp [150.46.162.72]) by deews1.dent.okayama-u.ac.jp (8.9.2/3.7Wpl2-oucc-1.0) with SMTP id NAA17606 for ; Fri, 30 Jun 2000 13:10:33 +0900 (JST) Message-Id: <200006300410.NAA17606@deews1.dent.okayama-u.ac.jp> Date: Fri, 30 Jun 2000 13:13:12 +0900 To: CHEMISTRY@ccl.net From: ep7@dent.okayama-u.ac.jp (Masao Masamura) Subject: CCL:Summary: BSSE MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: My original question is as follow: Can anyone tell me the recent article and review for BSSE ? I receive several answers. Thank you. ******************************************************* The most recent review on this topic i am aware of is the excellent and very extensive review by Van Duijneveldt et al., Chem. Rev. 1994, 94, 1873 best Ferdinand -------------------------------------------------------------------------- Ferdinand Grozema Radiation Chemistry Department Interfaculty Reactor Institute Delft University of Technology Mekelweg 15 2629 JB Delft The Netherlands Tel: ++31 15 278 3660 ******************************************************** See for example the following papers: * State of the art in counterpoise theory F.B. van Duijneveldt et al. Chem. Rev. 1994, 94, 1873-1885 * Critical evaluation of some computational approaches to the problem of basis set superposition errot M. Gutowski and G. Chatasinski J. Chem. Phys. 1993, 98, 5540-5554 ------------------------------------------------------ Dr. R. Sayos Departament de Quimica Fisica Centre de Recerca en Quimica Teorica Universitat de Barcelona C/ Marti i Franques, 1 08028 BARCELONA (SPAIN) Phone: 34 / 93 / 4021237 Fax: 34 / 93 / 4021231 E-mail: r.sayos@qf.ub.es ------------------------------------------------------ ******************************************************** There are many articles that deal with one aspect or the other of BSSE. To list a few: - F.B. van Duijneveldt, J.G.C.M. van Duijneveldt-van de Rijdt, and J.H. van Lenthe, Chem. Rev. 94, 1873, 1994 (on counterpoise theory) - S. Simon, M. Duran, J.J. Dannenberg, J. Chem. Phys. 105, 1996 (on geometry optimizations on BSSE-corrected potential energy surfaces). - F.B. van Duijneveldt, "Basis Superposition Error" in "Molecular Interactions" S. Scheiner (ed.), Wiley (1997) - T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon, T.H. Dunning, Jr., Adv. Quant. Chem. 31, 105, 1999 (showing BSSE effects on interaction energies, distances, and frequencies). HTH, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)207-679-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== *************************************************************** A good tutorial and review on this topic was written by one of the major players in the field of BSSE: professor Neil Kestner. it can be found in Reviews of Computational Chemistry, volume 14, 2000 (Wiley-VCH publication). The page is 99-132 and the title is Basis Set Superposition Errors: Theory and Practice. Kenny ************************************************************ You will find an excellent recent review by one of the original leaders in the field of BSSE: N. R. Kestner and J. E. Combariza, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 99-132. Basis Set Superposition Errors: Theory and Practice. Good luck. Donald B. Boyd, Ph.D. Editor, Reviews in Computational Chemistry http://chem.iupui.edu/rcc/rcc.html Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu ************************************************************ ************************************************* Ph. D Masao Masamura Department of Preventive Dentistry Okayama University Dental School Shikata-cho 2-5-1, Okayama Japan *************************************************