title: Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections.
abstract: By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys.2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, ωM06-D3 and ωB97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to ωB97X-D [Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys.2008, 10, 6615], ωB97X-D3 (reoptimization of ωB97X-D with improved dispersion corrections) is shown to be superior for nonbonded interactions, and similar in performance for bonded interactions, while ωM06-D3 is shown to be superior for general applications.
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: You-Sheng
authors.initials: YS
authors.lastname: Lin
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Guan-De
authors.initials: GD
authors.lastname: Li
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Shan-Ping
authors.initials: SP
authors.lastname: Mao
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.|Center for Theoretical Sciences and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Jeng-Da
authors.initials: JD
authors.lastname: Chai