From owner-chemistry@ccl.net Tue Mar 30 00:13:00 2010
From: "Lars Goerigk lars.goerigk * uni-muenster.de" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: Applicability of Density Functional
Message-Id: <-41538-100329072637-26390-0NrimKqTNnRhLZi9CperXA]=[server.ccl.net>
X-Original-From: Lars Goerigk <lars.goerigk-$-uni-muenster.de>
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Date: Mon, 29 Mar 2010 12:33:58 +0200
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Sent to CCL by: Lars Goerigk [lars.goerigk_._uni-muenster.de]
A recent and thorough benchmark of DFs for main group chemistry can be foun=
d=20
in J. Chem. Theory Comput. 2010, 6, 107-126.

Lars Goerigk.=20


On Thursday 25 March 2010 02:01:29 pm Marcel Swart marcel.swart_-_icrea.es=
=20
wrote:
> Sent to CCL by: Marcel Swart [marcel.swart * icrea.es]
> I think there are a number of good references already available for DFT:
>=20
> Density functional theory for transition metals and transition metal
>  chemistry Chris Cramer and Don Truhlar
> Phys. Chem. Chem. Phys., 2009, 11, 10757=9610816
>=20
> 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
>=20
> A Chemist's Guide To Density Functional Theory
> Wolfram Koch and Max Holthausen
> WIley-VCH, Weinheim, 2000
>=20
> I don't think there is a database where it is stated which program has
>  which functional, etc.
>=20
> Marcel.
>=20
> 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
>=20
> =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
>=20
> ICREA Research Professor at
> Institut de Qu=EDmica Computacional
> Universitat de Girona
>=20
> Parc Cient=EDfic i Tecnol=F2gic
> Edifici Jaume Casademont (despatx A-27)
> Pic de Peguera 15
> 17003 Girona
> Catalunya (Spain)
>=20
> 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
>=20
>=20
>=20
> -=3D This is automatically added to each message by the mailing script =
=3D->=20>=20>=20>=20>=20>=20>=20>=20>=20