Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] ably_v1_0.gz(10 Kbytes)|
|Manuscript Title: General subroutines for calculation of atomic and molecular two- centre integrals.|
|Authors: J.P. Hansen|
|Program title: ALAIN|
|Catalogue identifier: ABLY_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 58(1990)217|
|Programming language: Fortran.|
|Computer: SUN 3/50.|
|Operating system: UNIX.|
|RAM: 438K words|
|Word size: 7|
|Keywords: Molecular physics, Atomic, Transfer charge, Two-centre, Integrals, Fourier transform Impact parameter, Collisions, Symbolic manipulations.|
Nature of problem:
Calculation of two-centre overlap and coupling elements for atomic and molecular purposes based on the Fourier transform method.
These are in principle only restricted by the computer memory. Integrals of quantum numbers up 1,m <= 3 has been tested by the present array sizes
Algebraic manipulation techniques are programmed in Fortran for direct inclusion in larger numerical codes.
The first test example required 0.9 CPU seconds. The second test example required 58 CPU seconds.
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