Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Phys Chem Chem Phys. 2008 Nov 28;10(44):6615-20. doi: 10.1039/b810189b. Epub 2008 Sep 29.


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, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omegaB97X-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 omegaB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computer Simulation
  • Electrons*
  • Hydrogen Bonding
  • Models, Molecular*
  • Quantum Theory*
  • Thermodynamics