Solvation-Mediated Tuning of the Range-Separated Hybrid Functional: Self-Sufficiency through Screened Exchange.

We propose a simple procedure that restores the ionization potential theorem as the sole tuning criterion for both the long- and short-range Fock exchange of the range-separated hybrid functional. The procedure works by screening out an opposing effect of the short-range Fock fraction at long range, through the 1/ εr dielectric correction in combination with a popular continuum solvation model. Our method proves to be a consistent and accurate way of tuning for both the isolated and solvated molecules.