The study of performance of DFT functional for van der Waals interactions

被引：5

作者：

Kolandaivel, P. ^{[1
]}

Maheswari, D. Uma ^{[1
]}

Senthilkumar, L. ^{[1
]}

机构：

[1] Bharathiar Univ, Dept Phys, Coimbatore 641046, Tamil Nadu, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1004卷

关键词：

van der Waals interaction; MP2; Density functional theory; CCSD(T); B3LYP-D; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; DENSITY FUNCTIONALS; THERMOCHEMICAL KINETICS; ABSORPTION; SPECTRUM; STATES; MODEL; B3LYP;

D O I：

10.1016/j.comptc.2012.10.020

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：

In the present study, the performance of different exchange-correlation functional of DFT for van der Waals molecules has been studied by optimising the structures with augmented cc-pVTZ basis sets. The structural parameters along with vibrational frequencies and rotational constants were calculated using 15 different exchange-correlations functional for 10 molecules and compared with experimental results. Further the interaction energies (basis set superposition error corrected) were calculated using different DFT exchange-correlation functional and compared with MP2 and CCSD(T) method. The error analysis was carried out using MUE (mean unsigned error) and MAPE (mean absolute percentage error) statistical methods. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：56 / 60

页数：5

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