Density-functional thermochemistry. III. The role of exact exchange

D. Becke, Axel

doi:10.1063/1.464913

Public

Density-functional thermochemistry. III. The role of exact exchange

Published in The Journal of Chemical Physics • Apr 1, 1993

Authors:

Axel D. Becke

Abstract

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 considere...

Subject

Thermochemistry

Density functional theory

Chemistry

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