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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
Peripherals: disc.
Keywords: Electron-molecule Scattering, Local model exchange Potential, Legendre expansion, Charge density, Molecule.
Classification: 16.5.

Subprograms used:
Cat Id Title Reference
ACZW_v1_0 ALAM CPC 21(1980)63
ACZX_v1_0 VLAM CPC 21(1980)79

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.

Solution method:
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.

Restrictions:
Only systems with axially symmteric charge densities are allowed.

Running time:
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.