CALCULATION OF 2-CENTER ONE-ELECTRON MOLECULAR INTEGRALS WITH STOS

被引：0
|
作者：
RICO, JF
LOPEZ, R
PANIAGUA, M
RAMIREZ, G
机构：
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 64卷 / 02期
关键词：
SLATER-TYPE ORBITALS; EXPONENTIAL-DECLINING ORBITALS; ONE-ELECTRON 2-CENTER MOLECULAR INTEGRALS;
D O I：
暂无
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
A program for the calculation of two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between real Slater-type orbitals (STOs) is reported. The integrals are obtained by recursion over simple auxiliary matrices, whose elements are calculated in terms of further auxiliary functions evaluated in a quick and accurate way.
引用
收藏
页码：329 / 342
页数：14
相关论文
共 50 条
12345