From owner-chemistry ^%at%^ ccl.net Thu Mar 25 09:09:00 2010 From: "Marcel Swart marcel.swart_-_icrea.es" To: CCL Subject: CCL: Applicability of Density Functional Message-Id: <-41526-100325090143-26480-wXG28IjmZJke8VIBgT3TMQ{=}server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Date: Thu, 25 Mar 2010 14:01:29 +0100 Mime-Version: 1.0 (Apple Message framework v1077) 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=9610816 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=20 > question. Is there a resource that lists what functionals have been = developed for which=20 > purpose, which basis sets are recommended for them (for those of us = who are using=20 > orbital based DFT), and codes where these are implemented? > Steve Williams =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic 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 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D