Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals
Journal
Chemical Physics Letters
Journal Volume
467
Journal Issue
1-3
Pages
176-178
Date Issued
2008
Author(s)
Abstract
The long-range operators for Hartree-Fock exchange from two recently proposed long-range corrected hybrid functionals, ωB97 and ωB97X [J.-D. Chai, M. Head-Gordon, J. Chem. Phys. 128 (2008) 084106], are discussed. A conserved property is found in the middle-range region of the operator from ωB97X. We argue that the fine details of the Hartree-Fock exchange mixing in this region are responsible for the accuracy of the long-range corrected hybrid functionals in thermochemistry and barrier heights.
SDGs
Type
journal article