Lin, I. Chun and Coutinho-Neto, Mauricio D. and Felsenheimer, Camille and von Lilienfeld, O. Anatole and Tavernelli, Ivano and Rothlisberger, Ursula. (2007) Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr. Physical review B: Condensed matter and materials physics, 75 (20). p. 205131.
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Abstract
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.
Faculties and Departments: | 05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld) |
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UniBasel Contributors: | von Lilienfeld, Anatole |
Item Type: | Article, refereed |
Article Subtype: | Research Article |
Publisher: | American Physical Society |
ISSN: | 1098-0121 |
e-ISSN: | 1550-235X |
Note: | Publication type according to Uni Basel Research Database: Journal article |
Language: | English |
Identification Number: | |
edoc DOI: | |
Last Modified: | 25 Jan 2017 12:55 |
Deposited On: | 25 Jan 2017 12:52 |
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