2ND-DERIVATIVE AND 3RD-DERIVATIVE OF THE LINEAR COMBINATION OF GAUSSIAN TYPE ORBITALS-LOCAL SPIN-DENSITY ENERGY

被引：57

作者：

FOURNIER, R ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT CHEM,AMES,IA 50011

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 09期

关键词：

D O I：

10.1063/1.458520

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 practical formulation of the analytical second and third derivatives of the linear combination of Gaussian type orbitals-local spin density energy is presented. The equations obtained hold with little modification for density gradient corrected exchange-correlation functionals. The efficiency and accuracy of future computer implementation of these equations are discussed. © 1990 American Institute of Physics.

引用

页码：5422 / 5429

页数：8

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