Reduced local energy for atomic Hartree-Fock wavefunctions

Published: 1 January 1984| Version 1 | DOI: 10.17632/vpxj4s8xtj.1
Contributors:
Frederick W. King,
Michael K. Kelly,
Mary A. LeGore,
Martin E. Poitzsch

Description

Title of program: REDUCED LOCAL ENERGY FOR ATOMS Catalogue Id: ACCE_v1_0 Nature of problem The reduced local energy (diagonal elements of the reduced local energy 1-matrix) is defined in position space for an n electron system (N>2). An analogous definition holds in the Hartree-Fock approximation. The program evaluates ELHF(r1), the Hartree-Fock reduced local energy, for atomic systems. Versions of this program held in the CPC repository in Mendeley Data ACCE_v1_0; REDUCED LOCAL ENERGY FOR ATOMS; 10.1016/0010-4655(84)90073-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files