CCL: Applicability of Density Functional

 Sent to CCL by: pascal boulet [pascal.boulet^univ-provence.fr]
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 Hello,
 Perhaps, you can start with this article (and references therein):
 J. Chem. Phys. A, 2007, 111(42), 10439-10452, Sousa et al.
 Pascal
 Haibin Li lihb734[A]yahoo.com a écrit :
 > Sent to CCL by: "Haibin  Li" [lihb734,yahoo.com]
 >
 > Dear CCLers:
 >   As we know, Density Funtional Theory (DFT) become more and more
 popular in the field of Computational Chemistry. Although the exact form
 of Exchange-Correlation Functional is not known, many expert have
 developed a wide variety of approximate functional designed to specific
 systerms, for example, SAOP potential was developed specifically to
 investigate spectropic properties. Thus, when a novice enter the fied of
 DFT, how can he understand which functional is suitable for the systems
 under his investigation? Is there any reference or deposity or database
 to which we can refer? Or, we should read all papers concerning the
 developmen of functional, benchmark test
 >  Thanks in advance for your help.>
 >
 >
 - --
 Dr. pascal Boulet, computational chemist
 Laboratoire Chimie Provence, UMR 6264
 University of Aix-Marseille I
 Avenue Escadrille Normandie-Niemen
 13397 Marseille Cedex 20
 France
 **********
 Tel. (+33) (0)491.63.71.17
 Fax. (+33) (0)491.63.71.11
 **********
 http://www.lc-provence.fr
 http://allos.up.univ-mrs.fr/boulet
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