Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections

Journal Article · Sat Jun 14 04:00:00 EDT 2008 · Physical Chemistry Chemical Physics. PCCP (Print)

DOI:https://doi.org/10.1039/b810189b· OSTI ID:949212

Chai, Jeng-Da; Head-Gordon, Martin

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functionals [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] to include empirical atom-atom dispersion corrections. The resulting functional, {omega}B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, {omega}B97X-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 {omega}B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: Chemical Sciences Division
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 949212
• Report Number(s): LBNL-1596E
• Journal Information: Physical Chemistry Chemical Physics. PCCP (Print), Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); ISSN 1463-9076
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ACCURACY
FUNCTIONALS
KINETICS
PERFORMANCE