Journal article

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

Lars Goerigk, Stefan Grimme

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | AMER CHEMICAL SOC | Published : 2011

Abstract

We present an extended and improved version of our recently published database for general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem. Theory Comput. 2010, 6, 107], which is dubbed GMTKN30. Furthermore, we suggest and investigate two new double-hybrid-meta-GGA density functionals called PTPSS-D3 and PWPB95-D3. PTPSS-D3 is based on reparameterized TPSS exchange and correlation contributions; PWPB95-D3 contains reparameterized PW exchange and B95 parts. Both functionals contain fixed amounts of 50% Fock-exchange. Furthermore, they include a spin-opposite scaled perturbative contribution and are combined with our latest atom-pairwise London-dispersion correction..

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University of Melbourne Researchers

Grants

Awarded by Deutsche Forschungsgemeinschaft


Funding Acknowledgements

This work was supported by the "Fonds der Chemischen Industrie" with a scholarship to L.G. and by the Deutsche Forschungsgemeinschaft in the framework of the SFB 858 ("Synergetische Effekte in der Chemie-Von der Additivitat zur Kooperativitat"). We thank C. Muck-Lichtenfeld for his technical assistance.