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Issue 44, 2008
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Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

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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, ωB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, ωB97X-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 ωB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.

Graphical abstract: Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

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Publication details

The article was received on 17 Jun 2008, accepted on 02 Sep 2008 and first published on 29 Sep 2008


Article type: Paper
DOI: 10.1039/B810189B
Citation: Phys. Chem. Chem. Phys., 2008,10, 6615-6620
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    Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

    J. Chai and M. Head-Gordon, Phys. Chem. Chem. Phys., 2008, 10, 6615
    DOI: 10.1039/B810189B

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