Numerical integration of the Kohn-Sham equations: Integral method for bound states

A numerical method is presented that solves the multicenter Kohn-Sham equat ions. The method couples the resolution of the integral form of the equatio n at a given energy with an iterative search for the eigenvalues. The valid ity of the method is checked by comparing some test calculations for diatom ics with results in the literature from other numerical methods. For these calculations the wave functions are expanded in partial waves either on one center or on two centers with the help of the partitioning of space in fuz zy cells. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 49-54, 1999 .