Errors in the three CPC versions of the program to calculate the single centre expansion of the electron diatomic-molecule static potential.

Published: 1 June 1986| Version 1 | DOI: 10.17632/7wv94b8k6m.1


Title of program: STOEX Catalogue Id: AALA_v1_0 Nature of problem The accuracy of the cross-sections obtained in the single centre formulation of the electron-molecule scattering problem depends heavily on the quality of the one-centre expansion of the multicentre LCAO molecular orbitals. Therefore, it is desirable to study carefully the convergence of the Slater-type atomic orbitals about a displaced origin. Versions of this program held in the CPC repository in Mendeley Data AALA_v1_0; STOEX; 10.1016/0010-4655(86)90028-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics