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

  title={Density-functional thermochemistry. III. The role of exact exchange},
  author={Axel D. Becke},
  journal={Journal of Chemical Physics},
  • A. Becke
  • Published 1 April 1993
  • Chemistry, Physics
  • Journal of Chemical Physics
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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