Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals

Published: 1 January 1992| Version 1 | DOI: 10.17632/zh844pd3v7.1
Jan P. Hansen, Alain Dubois


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)



Physical Chemistry, Molecular Physics, Computational Physics