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.
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页码：456 / 464
页数：9
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