Inter-electron repulsion integrals for three-open-shell configurations in cubic symmetry

Published: 1 January 1978| Version 1 | DOI: 10.17632/xbywjx358m.1
B. Bird, C. Daul, P. Day


Title of program: TRIO Catalogue Id: AAKT_v1_0 Nature of problem Molecules of high symmetry containing incompletely filled electronic shells, such as transition metal complexes, have excited states whose energies are determined by differences in one-electron orbital energies and changes in electron repulsion energy as the electrons are rearranged on going from the ground to the excited states. This program calculates the contribution of electron repulsion to the energies of electronic-states containing three open shells. It is especially useful for charge tra ... Versions of this program held in the CPC repository in Mendeley Data AAKT_v1_0; TRIO; 10.1016/0010-4655(78)90021-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics