PROCEDURES FOR ANALYTICAL AND NUMERICAL-CALCULATION OF COULOMBIC ONE-CENTER AND 2-CENTER INTEGRALS

被引：12

作者：

HANSEN, JP ^{[1
]}

DUBOIS, A ^{[1
]}

机构：

[1] UNIV COPENHAGEN,HC ORSTED INST,DEPT CHEM,DK-2100 COPENHAGEN,DENMARK

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1992年 / 67卷 / 03期

关键词：

ONE-CENTER INTEGRALS; 2-CENTER INTEGRALS; FOURIER TRANSFORM; SLATER TYPE ORBITALS; IMPACT PARAMETER; COLLISIONS; SYMBOLIC MANIPULATIONS;

D O I：

10.1016/0010-4655(92)90054-3

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 used to calculate both analytically and numerically one- and two- centre Coulombic integrals. The subroutines are programmed in Fortran and based on a previously published code, using algebraic manipulation techniques. The present package can be directly included in atomic-collision or molecular-structure codes.

引用

页码：456 / 464

页数：9

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