ANALYTIC 2ND DERIVATIVES OF THE GRADIENT-CORRECTED DENSITY-FUNCTIONAL ENERGY - EFFECT OF QUADRATURE WEIGHT DERIVATIVES

被引：188

作者：

JOHNSON, BG ^{[1
]}

FRISCH, MJ ^{[1
]}

机构：

[1] LORENTZIAN INC, N HAVEN, CT 06473 USA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 216卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)E1238-C

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：

Harmonic vibrational frequencies of several small molecules were calculated using analytic second derivatives of the B-LYP energy for a variety of quadrature grids. It is demonstrated that proper inclusion of the weight derivative terms is required to ensure the calculations are well-behaved, especially for smaller grids.

引用

页码：133 / 140

页数：8

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