Pair-wise Dispersive Corrections of an Optimally-Tuned Range Separated Hybrid Functional

Abstract

We propose a non-empirical, pairwise-dispersion-corrected, optimally-tuned range-separated hybrid functional. This functional retains the advantages of the optimal-tuning approach in the prediction of the electronic structure. At the same time, it gains accuracy in the prediction of binding energies for dispersively-bound systems, as demonstrated on the S22 and S66 benchmark sets of weakly-bound dimers.