PSEUDOSPECTRAL HARTREE-FOCK GRADIENT CALCULATIONS

被引：22

作者：

WON, YD ^{[1
]}

LEE, JG ^{[1
]}

RINGNALDA, MN ^{[1
]}

FRIESNER, RA ^{[1
]}

机构：

[1] UNIV TEXAS,DEPT CHEM,AUSTIN,TX 78712

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 12期

关键词：

D O I：

10.1063/1.460097

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：

Techniques for the calculation of analytic first derivatives of the Hartree-Fock energy are reported, within the context of the pseudospectral ab initio method. Using these gradients, geometry optimization is carried out on several molecules at the 6-31 G** level. The resultant geometries are compared to those from conventional ab initio molecular-orbital calculations, and it is shown that bond lengths agree to within 0.003 angstrom, while bond angles are within 1-degrees.

引用

页码：8152 / 8157

页数：6

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