Assessment of density functionals for van der Waals complexes of sodium and benzene

被引：5

作者：

Hjertenaes, Eirik ^{[1
]}

Andersson, Stefan ^{[2
]}

Koch, Henrik ^{[1
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway

[2] SINTEF Mat & Chem, N-7465 Trondheim, Norway

来源：

MOLECULAR PHYSICS | 2013年 / 111卷 / 9-11期

关键词：

sodium; benzene; graphite; diffusion; DFT; assessment; coupled cluster; GENERALIZED GRADIENT APPROXIMATION; POTENTIAL-ENERGY CURVES; BASIS-SET CONVERGENCE; COUPLED-CLUSTER; CORRELATED CALCULATIONS; DIMER; ION; DIFFUSION; DFT; NE;

D O I：

10.1080/00268976.2013.794982

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a detailed assessment of state-of-the-art exchange-correlation functionals. The assessment is carried out by comparing potential energy curves of van der Waals complexes of sodium and benzene calculated with density functional theory to extrapolated CCSD(T)/aug-cc-pVQZ values. According to the presented results, the Perdew-Burke-Ernzerhof functional (PBE) displays the best performance among the tested density functionals. PBE is the most accurate functional for the complexes studied, both in terms of absolute and relative accuracy.

引用

页码：1211 / 1218

页数：8

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