title: Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections.
abstract: We propose a short- and long-range corrected (SLC) hybrid scheme employing 100% Hartree-Fock exchange at both zero and infinite interelectronic distances, wherein three SLC hybrid density functionals with the D3 dispersion corrections (SLC-LDA-D3, SLC-PBE-D3, and SLC-B97-D3) are developed. SLC-PBE-D3 and SLC-B97-D3 are shown to be accurate for a very diverse range of applications, such as core ionization and excitation energies, thermochemistry, kinetics, noncovalent interactions, dissociation of symmetric radical cations, vertical ionization potentials, vertical electron affinities, fundamental gaps, and valence, Rydberg, and long-range charge-transfer excitation energies. Relative to ωB97X-D, SLC-B97-D3 provides significant improvement for core ionization and excitation energies and noticeable improvement for the self-interaction, asymptote, energy-gap, and charge-transfer problems, while performing similarly for thermochemistry, kinetics, and noncovalent interactions.
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Chih-Wei
authors.initials: CW
authors.lastname: Wang
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Kerwin
authors.initials: K
authors.lastname: Hui
authors.affiliation: Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
authors.forename: Jeng-Da
authors.initials: JD
authors.lastname: Chai