Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals
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Abstract
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.
Title of program: JANAL
Catalogue Id: ACBW_v1_0
Nature of problem
Analytical Calculation of one and two-centre Coulombic coupling matrix elements for atomic and molecular purposes based on Fourier transform method.
Versions of this program held in the CPC repository in Mendeley Data
ACBW_v1_0; JANAL; 10.1016/0010-4655(92)90054-3
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-12-22
