Development and assessment of a short-range meta-GGA functional.
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.
Goll
Erich
E
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany. goll@theochem.uni-stuttgart.de
Ernst
Matthias
M
Moegle-Hofacker
Franzeska
F
Stoll
Hermann
H