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[Licence| Download | New Version Template] adge_v1_0.gz(5 Kbytes)
Manuscript Title: A routine to compute the energy and wave function for one-electron two-nuclei molecular systems.
Authors: F. Sattin
Program title: MOLSYS
Catalogue identifier: ADGE_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 105(1997)225
Programming language: Fortran.
Computer: DEC Alpha 2100 5/250.
Operating system: Open VMS.
RAM: 22K words
Word size: 32
Keywords: Molecular physics, One-electron, Diatomic, Molecule, Wave function, Eigenenergy.
Classification: 16.10.

Nature of problem:
The program calculates the energy and the separation constant of the one-active electron molecular orbital at an array of points chosen by the user and the normalized wave function at a single point. A continuation option, to evaluate the wave function at several points, is provided.

Solution method:
The energy separation constant and wave function are calculated by solving the recurrence formulas as outlined in ref. [1].

Unusual features:
NAG routine D01AJF is used.

Running time:
About 0.02 sec for the test run 2.

References:
[1] G. Hadinger, M. Aubert-Frecon and G. Hadinger, J. Phys. B: At. Mol. Opt. Phys. 22(1989) 697.