Preliminary results on the performance of a family of density functional methods

Abstract

The performance of six density functional methods is examined for a set of 32 small neutral molecular systems. The Kohn–Sham orbitals were obtained using the 6‐31G* basis set, without employing any auxiliary fitting procedures. Atomization energies were calculated by each density functional method, as well as by Hartree–Fock, MP2, and QCISD using the same basis. Comparisons with experimental results are summarized for each method. Two of the density functional methods give excellent agreement with experiment, while none of the other density functional or ab initio methods give acceptable results.