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 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:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- Chemical Sciences Division
- DOE Contract Number:
- DE-AC02-05CH11231
- OSTI ID:
- 949212
- Report Number(s):
- LBNL-1596E; TRN: US200908%%92
- 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
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