Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

Abstract

In this review, we summarised some recent advances in the development and test of the so-called doubly hybrid density functionals (DHDFs). DHDFs present a new generation of functionals, which not only have a non-local orbital-dependent component in the exchange part, but also incorporate the information of unoccupied orbitals in the correlation part. We discussed the theoretical bases of three classes of DHDFs and examined their performance in the description of thermochemistry, thermochemical kinetics and nonbonded interactions using some well-established benchmarking data sets.