Extending the applicability of the PBE0-DH double-hybrid model to weak interactions

Abstract

In the search of new cost-effective theoretical approximations, broadly applicable to a large variety of electronic structure problems, a new parameter-free double-hybrid (DH) density functional denominated PBE0-DH was recently launched. Previous successful applications to molecular properties have prompted us to further extend its range of applicability to weak interactions through the addition of a dispersion interaction term (–D). Calculations on some databases for weak interaction energies have confirmed the accuracy of the whole approach, thus giving support to the quality and reliability of the method, as already showed before for other double-hybrid density functionals.