Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.
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.
Chai
Jeng-Da
JD
Department of Chemistry, University of California, Berkeley, California 94720, USA.
Head-Gordon
Martin
M
D003198:Computer Simulation; D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics