A B-spline Hartree–Fock program

Abstract
A B-spline version of a Hartree-Fock program is described. The usual differential equations are replaced by systems of non-linear equations and generalized eigenvalue problems of the form (H^a -ε^(aa)B) P^a =0, where a designates the orbital. When orbital a is required to be orthogonal to a fixed orbital, this form assumes that a projection operator has been applied to eliminate the Lagrange multiplier. When two orthogonal orbitals are both varied, the energy must also be stationary with re...

Title of program: SPHF version 1.00
Catalogue Id: AEIJ_v1_0

Nature of problem
Non-relativistic Hartree-Fock wavefunctions are determined for atoms in a bound state that may be used to predict a variety atomic properties.

Versions of this program held in the CPC repository in Mendeley Data
AEIJ_v1_0; SPHF version 1.00; 10.1016/j.cpc.2011.01.012

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)