APPLICABILITY TO ATOMS OF A LARGE SET OF CORRELATION-ENERGY FUNCTIONALS

An extensive study of the application of a large set of correlation fu nctionals to atomic systems is presented. Hartree-Fock densities and, sometimes, generalized-valence-bond wave functions are used. The funct ionals have been grouped into four sets: (1) local density and local s pin density, (II) local spin density with self-interaction correction, (III) local spin density with gradient correction, and (IV) methods f ound on the correlation factor approach. In this bench mark, we report the results of calculations made for the ground states of the first a nd second rows, their anions and cations, and the two- and four-isoele ctronic series. (C) 1994 John Wiley & Sons, Inc.