A digital computer program for determining atomic-wave functions

SOLUTION of a set of second-order differential equations for computing Hartree-Fock self-consistent field wave functions has been successfully programmed for use on an International Business Machines Corporation (IBM) type 650 magnetic drum digital computer. These equations are nonhomogeneous and have coefficients which are functions of the solution. Thus, the equations must be integrated a sufficient number of times to reach a state of self-consistency. For a particular atomic configuration this may be accomplished in 5 to 8 hours of machine time with the present program. This represents a tremendous saving over hand methods previously used.