Programs in Physics & Physical Chemistry
|[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.|
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.
The energy separation constant and wave function are calculated by solving the recurrence formulas as outlined in ref. .
NAG routine D01AJF is used.
About 0.02 sec for the test run 2.
|||G. Hadinger, M. Aubert-Frecon and G. Hadinger, J. Phys. B: At. Mol. Opt. Phys. 22(1989) 697.|
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