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

@article{Becke1993DensityfunctionalTI, title={Density-functional thermochemistry. III. The role of exact exchange}, author={Axel D. Becke}, journal={Journal of Chemical Physics}, year={1993}, volume={98}, pages={5648-5652} }

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…

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