THE OPTIMIZED EFFECTIVE POTENTIAL METHOD OF DENSITY-FUNCTIONAL THEORY- APPLICATIONS TO ATOMIC AND MOLECULAR-SYSTEMS

Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we perf ormed fully self-consistent exact exchange-only density functional cal culations for diatomic molecules with a fully numerical basis-set-free molecular code. The results are very similar to the ones obtained wit h the Hartree-Fock approach. Furthermore, we present results for groun d states of positive atomic ions including correlation contributions i n the approximation of Colle and Salvetti. It is found that the scheme performs significantly better than do conventional Kohn-Sham calculat ions. (C) 1997 John Wiley & Sons, Inc.