The MC-DFT approach to the M06-2X, B2K-PLYP, and B2T-PLYP functionals

被引：30

作者：

Chen, Jien-Lian ^{[1
]}

Hong, Jie-Ting ^{[1
]}

Wu, Kuo-Jui ^{[1
]}

Hu, Wei-Ping ^{[1
]}

机构：

[1] Natl Chung Cheng Univ, Dept Chem & Biochem, Chiayi 621, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 468卷 / 4-6期

关键词：

MULTI-COEFFICIENT CORRELATION; MAIN-GROUP THERMOCHEMISTRY; DENSITY FUNCTIONALS; BASIS-SETS; KINETICS; MOLECULES; ACCURACY; ENERGIES; ROBUST; PARAMETRIZATION;

D O I：

10.1016/j.cplett.2008.12.030

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 have tested the performance of three recently developed density functionals, including M06-2X, B2K-PLYP, and B2T-PLYP, on thermochemical kinetics using the multi-coefficient density functional theory (MC-DFT). The results indicated that in most cases, the accuracy can be significantly improved by using more than one basis set. Compared with using a single large basis set, the atomization energies can be predicted more accurately at a lesser or equal cost, and the same level of accuracy can be reached using less expensive basis set combinations. The three combinations pdz/MG3S, pdz/ptz/apdz, and pc1/pc2/apc1 are especially attractive in this regard. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：307 / 312

页数：6

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