A numerical Hartree-Fock program for diatomic molecules

被引：124
作者：
Kobus, J
Laaksonen, L
Sundholm, D
机构：
[1] CTR COMP SCI,FIN-02101 ESPOO,FINLAND
[2] UNIV HELSINKI,DEPT CHEM,FIN-00014 HELSINKI,FINLAND
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 98卷 / 03期
基金：
芬兰科学院;
关键词：
restricted open-shell Hartree-Fock-(Slater) method; prolate spheroidal coordinates; 8th-order discretization; successive overrelaxation; multicolour successive overrelaxation;
D O I：
10.1016/0010-4655(96)00098-7
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
This paper describes an algorithm and a computer program which solves numerically (virtually exactly) equations of the restricted open-shell Hartree-Fock and Hartree-Fock-Slater model for diatomic molecules.
引用
收藏
页码：346 / 358
页数：13
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