Applicability to atoms of a large set of correlation energy functinals

Abstract

An 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, (11) local spin density with self-interaction correction, (111) 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. 0

DFT calculations of correlation energies for excited electronic states using MCSCF wave functions

“…Although the CS wave function has been severally criticized 46, 47, their functionals are able to calculate a qualitatively correct correlation energy when used with mono‐ or multideterminantal wave functions 39, 40, 48 and, on the other hand, the Lee, Yang, and Parr correlation energy functional, which has been obtained from the CS one, is one of the most used correlation energy functionals.…”