Chemical Physics Letters, Vol.436, No.4-6, 394-399, 2007
A reparametrization of a meta-GGA exchange-correlation functional with improved descriptions of van der Waals interactions
A new density functional combining the TPSS meta-GGA exchange and the tau 1 meta-GGA correlation is studied. The parameters in the tau 1 meta-GGA correlation model are reoptimized in a synchronized way to match the original TPSS meta-GGA exchange functional. This reparametrized meta-GGA exchange-correlation functional, named TPSS tau 3, yields improved results for hydrogen-bonded and van der Waals complexes compared to Bm tau 1 and TPSS tau 1. (c) 2007 Elsevier B.V. All rights reserved.