Programs in Physics & Physical Chemistry
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|Manuscript Title: VLAM: a program for computing the electron-molecule static interaction potential from a Legendre expansion of the molecular charge density.|
|Authors: G.B. Schmid, D.W. Norcross, L.A. Collins|
|Program title: VLAM|
|Catalogue identifier: ACZX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 21(1980)79|
|Programming language: Fortran.|
|Computer: CDC 6000-7000.|
|Operating system: KRONOS 2.1.|
|RAM: 60K words|
|Word size: 60|
|Keywords: Interaction potential, Electron-molecule, Quantum chemistry, Potential scattering, Scattering, Molecule.|
Nature of problem:
Evaluation of the electron-molecule static interaction potential.
The procedure relies upon Legendre expansions of the Coulomb interaction between the incident electron and the target electrons and nuclei as well as upon a Legendre expansion of the molecular charge density itself.
Restricted to systems with azimuthal symmetry.
Approximately 0.005 s/(radial point-moment) execution time for a run with several moments of the Legendre expansion. The test case took 4.191 s execution time for lambda=0,1,2 with a radial mesh of 241 points on a CDC 6600 computer. Timing is not expected to be very dependent upon the case.
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