Evaluation of screened nuclear attraction and electron repulsion molecular integrals over Gaussian basis functions

被引:0
|
作者
Ugalde, JM
Sarasola, C
机构
关键词
D O I
暂无
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
Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to interface with modem codes for the calculation of molecular electronic structure. (C) 1997 John Wiley & Sons, Inc.
引用
收藏
页码:273 / 278
页数:6
相关论文
共 50 条