2026-10-15T11:47:30Z https://data.mendeley.com/oai

oai:data.mendeley.com/d975hz7742.1 1997-10-01T11:00:00Z

CPC, Mendeley A routine to compute the energy and wave function forone-electron two-nuclei molecular systems Elsevier Data Repository 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 Sattin, Fabio Dataset doi:10.17632/d975hz7742.1 oai:data.mendeley.com/d975hz7742.1 Computer Physics Communications Journal Licence https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/ https://elsevier.digitalcommonsdata.com/datasets/d975hz7742 1997-10-01T11:00:00Z