A routine to compute the energy and wave function forone-electron two-nuclei molecular systems

Published: 1 October 1997| Version 1 | DOI: 10.17632/d975hz7742.1
Fabio Sattin


Abstract The routine presented computes the molecular energy and wave function of one-electron two-hydrogen like nuclei systemswithin the adiabatic approximation. For particular forms of the electron-nucleus potential, also one-active electron systems may be considered. The method used is the one developed by Killingbeck associated with Miller's algorithm. Title of program: MOLSYS Catalogue Id: ADGE_v1_0 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. Versions of this program held in the CPC repository in Mendeley Data ADGE_v1_0; MOLSYS; 10.1016/S0010-4655(97)00058-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics