CCL:Summary: BSSE
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.
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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
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Ferdinand Grozema
Radiation Chemistry Department
Interfaculty Reactor Institute
Delft University of Technology
Mekelweg 15
2629 JB Delft
The Netherlands
Tel: ++31 15 278 3660
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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
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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 ( ( at ) ) qf.ub.es
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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
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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 ( ( at ) ) ucl.ac.uk
United Kingdom home: tanja ( ( at ) ) netcomuk.co.uk
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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
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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 ( ( at ) ) chem.iupui.edu
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Ph. D Masao Masamura
Department of Preventive Dentistry
Okayama University Dental School
Shikata-cho 2-5-1, Okayama
Japan
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