Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

被引：200

作者：

Hujo, Waldemar ^{[1
]}

Grimme, Stefan ^{[1
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, D-53115 Bonn, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 12期

关键词：

GENERALIZED GRADIENT APPROXIMATION; HARTREE-FOCK MODEL; INTERMOLECULAR INTERACTIONS; INTERACTION ENERGIES; EXCHANGE-ENERGY; DATABASE; ACCURATE;

D O I：

10.1021/ct200644w

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：

The nonlocal van der Waals density functional VVIO (Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys. 2010, 133, 244103) is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database in order to assess its global accuracy. Five GGA and hybrid fiinctionals in unmodified form are augmented by the nonlocal (NL) part of the VVIO functional (one parameter adjusted). The addition of the NL dispersion energy definitely improves the results of all tested functionals. On the basis of little empiricism and basic physical insight, DFT-NL can be recommended as a fully electronic, robust electronic structure method.

引用

页码：3866 / 3871

页数：6

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