CCL: Applicability of Density Functional

 Sent to CCL by: Lars Goerigk [lars.goerigk_._uni-muenster.de]
 A recent and thorough benchmark of DFs for main group chemistry can be found
 in J. Chem. Theory Comput. 2010, 6, 107-126.
 Lars Goerigk.
 On Thursday 25 March 2010 02:01:29 pm Marcel Swart marcel.swart_-_icrea.es
 wrote:
 > Sent to CCL by: Marcel Swart [marcel.swart * icrea.es]
 > I think there are a number of good references already available for DFT:
 >
 > Density functional theory for transition metals and transition metal
 >  chemistry Chris Cramer and Don Truhlar
 > Phys. Chem. Chem. Phys., 2009, 11, 10757–10816
 >
 > Prescription for the design and selection of density functional
 > approximations: More constraint satisfaction with fewer fits
 > John Perdew, Adrienn Ruzsinszky, Jianmin Tao, Viktor Staroverov, Gus
 >  Scuseria, and Gabor Csonka J. Chem. Phys. 2005, 123, 062201
 >
 > A Chemist's Guide To Density Functional Theory
 > Wolfram Koch and Max Holthausen
 > WIley-VCH, Weinheim, 2000
 >
 > I don't think there is a database where it is stated which program has
 >  which functional, etc.
 >
 > Marcel.
 >
 > On Mar 25, 2010, at 9:33 AM, willsd,+,appstate.edu wrote:
 > > I do not think of myself as a novice, but I am still VERY interested
 in
 > > the answer(s) to this question.  Is there a resource that lists what
 > > functionals have been developed for which purpose, which basis sets
 are
 > > recommended for them (for those of us who are using orbital based
 DFT),
 > > and codes where these are implemented?
 > > Steve Williams
 >
 > ===================================
 > dr. Marcel Swart
 >
 > ICREA Research Professor at
 > Institut de Química Computacional
 > Universitat de Girona
 >
 > Parc Científic i Tecnològic
 > Edifici Jaume Casademont (despatx A-27)
 > Pic de Peguera 15
 > 17003 Girona
 > Catalunya (Spain)
 >
 > tel
 > +34-972-183240
 > fax
 > +34-972-183241
 > e-mail
 > marcel.swart],[icrea.es
 > marcel.swart],[udg.edu
 > web
 > http://www.marcelswart.eu
 > ===================================
 >
 >
 >
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