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

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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.

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Chai, Jeng-Da & Head-Gordon, Martin June 14, 2008.

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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.

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  • Journal Name: Physical Chemistry Chemical Physics

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  • Report No.: LBNL-1596E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 949212
  • Archival Resource Key: ark:/67531/metadc929924

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  • June 14, 2008

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  • Nov. 13, 2016, 7:26 p.m.

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  • Nov. 18, 2016, 2:54 p.m.

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Chai, Jeng-Da & Head-Gordon, Martin. Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections, article, June 14, 2008; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc929924/: accessed June 24, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.