Applicability to atoms of a large set of correlation energy functinals

Abstract

AbstractAn extensive study of the application of a large set of correlation energy functionals to atomic systems is presented. Hartree–Fock densities and, sometimes, generalized‐valence‐bond wave functions are used. The functionals have been grouped into four sets: (I) local density and local spin density, (II) local spin density with self‐interactioon correction, (III) local spin density with gradient correction, and (IV) methods found on the correlation factor approach. In this bench mark, we report the results of calculations made for the ground states of the first and second rows, their anions and cations, and the two‐ and four‐isoelectronic series. © 1994 John Wiley & Sons, Inc.