CCL: Applicability of Density Functional

 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
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 tel
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