Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acbw_v1_0.gz(18 Kbytes)|
|Manuscript Title: Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals.|
|Authors: J.P. Hansen, A. Dubois|
|Program title: JANAL|
|Catalogue identifier: ACBW_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 67(1992)456|
|Programming language: Fortran.|
|Computer: SUN 3/50.|
|Operating system: UNIX.|
|RAM: 1600K words|
|Word size: 7|
|Keywords: Molecular physics, One-centre, Integrals, Two-centre integrals, Fourier transform, Slater type orbitals, Impact parameter, Collisions, Symbolic manipulations.|
Nature of problem:
Analytical Calculation of one and two-centre Coulombic coupling matrix elements for atomic and molecular purposes based on Fourier transform method.
These are in principle only restricted by the computer memory.
Algebraic manipulation techniques are programmed in Fortran for direct inclusion in molecular structure or atomic collision codes.
Strongly depending on the types of wavefunctions and potentials involved, 0.1 to 100cpu seconds for the examples in this paper.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|