Programs in Physics & Physical Chemistry
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|Manuscript Title: EXLAM: a program for the calculation and expansion of local model exchange potentials.|
|Authors: W.F. Weitzel, T.L. Gibson, M.A. Morrison|
|Program title: EXLAM|
|Catalogue identifier: AANY_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 30(1983)151|
|Programming language: Fortran.|
|Computer: IBM 370/158.|
|Operating system: OS/V52 RELEASE 3.8.|
|RAM: 82K words|
|Word size: 32|
|Keywords: Electron-molecule Scattering, Local model exchange Potential, Legendre expansion, Charge density, Molecule.|
Nature of problem:
The free-electron-gas and semi-classical local model exchange potentials are calculated. The resulting model exchange potential is expanded in Legendre polynomials in a single-center coordinate system.
The model exchange potentials are determined by evaluating their analytic forms at the desired set of points. The expansion in Legendre polynomials is carried out using a 32-point Gauss-Legendre quadrature.
Only systems with axially symmteric charge densities are allowed.
Less than 30 s of CPU time was required to calculate either model exchange potential for the ground state of H2 on a 200 point r-mesh. Three Legendre polynomials were used in the expansion of the exchange potential. The static potential expansion coefficients were added to those of the model exchange potential to create a total potential.
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