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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