Frozen core hartree-fock program for atomic discrete and continuous states

Published: 01-01-1979| Version 1 | DOI: 10.17632/xv383wcbx2.1
L.V. Chernysheva,
N.A. Cherepkov,
V. Radojević


Title of program: ATOMIC FROZEN CORE HARTREE-FOCK Catalogue Id: AAKZ_v1_0 Nature of problem The present program calculates the excited state Hartree-Fock (HF) radial wave function of a single-electron in the 'frozen core' (FC) field of other electrons. The radial one-electron wave functions of the 'frozen core' are a soLUtion of the corresponding self-consistent field HF problem. The energy eigenvalue for single-electron discrete (bound) states, or the phase shift for continuous states are also calculated. Versions of this program held in the CPC repository in Mendeley Data AAKZ_v1_0; ATOMIC FROZEN CORE HARTREE-FOCK; 10.1016/0010-4655(79)90026-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)