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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2008 Nov 28; Vol. 10 (44), pp. 6615-20. Date of Electronic Publication: 2008 Sep 29. - Publication Year :
- 2008
-
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, 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.
Details
- Language :
- English
- ISSN :
- 1463-9076
- Volume :
- 10
- Issue :
- 44
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 18989472
- Full Text :
- https://doi.org/10.1039/b810189b