Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Hansen, Jan P., Dubois, Alain |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1992
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/zh844pd3v7 |
Daftar Isi:
- 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)