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

• Published in: The Journal of chemical physics 1992-11, Vol.97 (10), p.7846-7848
• Main Authors: JOHNSON, B. G, WILL, P. M. W, POPLE, J. A
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Density-functional theory; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.463975

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.