A new version of a program calculating the static interaction potential between an electron and a diatomic molecule

Published: 1 January 1976| Version 1 | DOI: 10.17632/x73wmjzj5c.1
F.A. Gianturco


Title of program: OCEP W.F. AND STATIC POTENTIAL Catalogue Id: ACQW_v2_0 [ACWO] Nature of problem This program calculates in one-centre expansion (OCE) form the wavefunction for a diatomic molecule and also the multipolar expansion of its static interaction with a point charge. It corrects some errors contained in a previous version of this program and provides both potential and wave function in a form suitable for using in a program to calculate electron molecule scattering. Versions of this program held in the CPC repository in Mendeley Data ACQW_v1_0; STATIC INTERACTION POTENTIAL; 10.1016/0010-4655(71)90002-6 ACQW_v2_0; OCEP W.F. AND STATIC POTENTIAL; 10.1016/0010-4655(76)90055-2 ACQW_v3_0; ONE CENTRE STATIC POTENTIAL; 10.1016/0010-4655(80)90006-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics