A routine to compute the energy and wave function forone-electron two-nuclei molecular systems
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https://elsevier.digitalcommonsdata.com/datasets/d975hz7742
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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)
创建时间：
2019-11-11
