GENERAL SUBROUTINES FOR THE CALCULATION OF ATOMIC AND MOLECULAR 2-CENTER INTEGRALS

被引：18
|
作者：
HANSEN, JP
机构：
[1] Institute of Physics, 5007 Bergen
来源：
COMPUTER PHYSICS COMMUNICATIONS | 1990年 / 58卷 / 1-2期
关键词：
D O I：
10.1016/0010-4655(90)90147-S
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
The Fourier transform method for calculation of atomic and molecular two-centre integrals is programmed in Fortran, using algebraic manipulation techniques. The subroutines can be directly included numerical codes and provide efficient and general methods for the calculation of two-centre integrals for any quantum numbers or geometry. © 1990.
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页码：217 / 221
页数：5
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