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Phys. Rev. B 75, 205131 (2007) [5 pages]

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

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I-Chun Lin, Maurício D. Coutinho-Neto*, Camille Felsenheimer, O. Anatole von Lilienfeld†, Ivano Tavernelli, and Ursula Rothlisberger‡
Laboratoire de Chimie et Biochimie Computationelle, Ecole Polytechnique Fédérale de Lausanne, Lausanne, CH-1015, Switzerland

Received 2 February 2007; revised 28 March 2007; published 31 May 2007

Parameters for analytical dispersion-corrected atom-centered potentials (DCACPs) are presented to improve the description of London dispersion forces within the generalized gradient approximation functionals BLYP, BP, and PBE. A library of DCACPs for hydrogen, carbon, nitrogen, oxygen, helium, neon, argon, and krypton was obtained by calibrating against high-level CCSD(T) or configuration interaction references. The performance and transferability of DCACPs were tested on weakly bound complexes and provide excellent results throughout all investigated systems.

© 2007 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.75.205131
DOI:
10.1103/PhysRevB.75.205131
PACS:
31.15.Ew, 31.50.Bc, 31.70.−f

*Current address: Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Rua Santa Adélia, 166 Santo André. São Paulo, Brazil BR-09.210-170.

†Current address: Department of Chemistry, New York University, New York, NY 10003, USA.

‡Electronic address: ursula.roethlisberger@epfl.ch; URL: http://lcbcpc21.epfl.ch

 
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