A ROTATIONALLY INVARIANT PROCEDURE FOR DENSITY-FUNCTIONAL CALCULATIONS

被引：39

作者：

JOHNSON, BG

GILL, PMW

POPLE, JA

机构：

[1] QCHEM INC, PITTSBURGH, PA 15221 USA

[2] NORTHWESTERN UNIV, DEPT CHEM, EVANSTON, IL 60208 USA

[3] MASSEY UNIV, DEPT CHEM & BIOCHEM, PALMERSTON NORTH, NEW ZEALAND

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 220卷 / 06期

关键词：

D O I：

10.1016/0009-2614(94)00199-5

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：

A simple method which is rigorously invariant under molecular rotations is presented for evaluation of the density functional exchange-correlation energy by numerical quadrature. The corresponding expressions for the first and second derivatives of the energy with respect to nuclear displacement are presented. In particular, such a scheme is necessary to remove the difficulties previously encountered in calculating Kohn-Sham harmonic vibrational frequencies for low-lying modes.

引用

收藏

页码：377 / 384

页数：8

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