Short and long range corrected hybrid density functionals with the D3 dispersion corrections.
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 oB97X 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.
The Journal of chemical physics