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DOI: 10.1063/1.464913
¤ OpenAccess: Bronze
This work has “Bronze” OA status. This means it is free to read on the publisher landing page, but without any identifiable license.
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke
Thermochemistry
Density functional theory
Chemistry
1993
Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact-exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange-correlation functional containing local-spin-density, gradient, and exact-exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first- and second-row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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“Density-functional thermochemistry. III. The role of exact exchange” is a paper by Axel D. Becke published in 1993. It has an Open Access status of “bronze”. You can read and download a PDF Full Text of this paper here.