EFFICIENT ABINITIO GRADIENT PROGRAM

被引：513

作者：

PULAY, P

机构：

[1] Department of General and Inorganic Chemistry, Eötvös L. University, Budapest, H-1088

来源：

THEORETICA CHIMICA ACTA | 1979年 / 50卷 / 04期

关键词：

ab initio ∼; Gradient program;

D O I：

10.1007/BF00551337

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：

An ab initio Hartree-Fock gradient program is described. It is characterized by (1) efficiency of the gradient evaluation, and (2) capability of handling higher angular momentum (d and f) basis functions. The latter are constructed from shifted Cartesian Gaussian p-type primitives. A satisfactory solution is presented for the problems connected with the neglect of small integrals in a gradient program. Methods for increasing the efficiency of the SCF procedure are discussed. © 1979 Springer-Verlag.

引用

页码：299 / 312

页数：14

共 45 条

[41] ABINITIO INVESTIGATION OF GEOMETRY CHANGES DURING INVERSION OF NH3, NH2F, NHF2, NF3 AND PH3, PH2F, PHF2, PF3 [J].