On the parameterization of the local correlation functional. What is Becke-3-LYP?

被引：898

作者：

Hertwig, RH ^{[1
]}

Koch, W ^{[1
]}

机构：

[1] TECH UNIV BERLIN, INST ORGAN CHEM, D-10623 BERLIN, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 268卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(97)00207-8

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：

It was found that the results of B3LYP calculations are not consistent throughout different implementations of this HF/DFT hybrid functional. The origin of this discrepancy lies in the two different formulations of the VWN local correlation functional, and it depends on the program which one is incorporated in the B3LYP functional. A comparison between the two different flavors of the VWN local correlation functional is made and the question as to which one is more accurate is addressed.

引用

页码：345 / 351

页数：7

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