Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
- 27 June 2008
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 128 (24), 244112
- https://doi.org/10.1063/1.2940738
Abstract
Semilocal density functional theory predictions for the barrier heights of representative hydrogen transfer, heavy-atom transfer, and nucleophilic substitution reactions are significantly improved in non-self-consistent calculations using Hartree–Fock orbitals. Orbitals from hybrid calculations yield related improvements. These results provide insight into compensating for one-electron self-interaction error in semilocal density functional theory.Keywords
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