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

被引：159

作者：

Lin, I-Chun ^{[1
]}

Coutinho-Neto, Mauricio D. ^{[1
]}

Felsenheimer, Camille ^{[1
]}

von Lilienfeld, O. Anatole ^{[1
]}

Tavernelli, Ivano ^{[1
]}

Rothlisberger, Ursula ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, Lab Chim & Biochim Comp, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.75.205131

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：5

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