Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Journal
Physical Chemistry Chemical Physics
Journal Volume
10
Journal Issue
44
Pages
6615-6620
Date Issued
2008
Author(s)
Head-Gordon, M
Abstract
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, ωB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, ωB97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as ωB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions. © 2008 the Owner Societies.
SDGs
Type
journal article