Development and assessment of a short-range meta-GGA functional

Abstract

Short-range DFT/long-range ab initio methods allow for a combination of the weak basis-set dependency of DFT with an accurate ab initio treatment of long-range effects like van der Waals interaction. In order to improve existing short-range LDA and GGA density functionals, we developed a TPSS-like short-range meta-GGA exchange-correlation functional and checked its performance in long-range CCSD(T) calculations for thermodynamical properties of the G2 set of molecules.