Journal article
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
L Goerigk, S Grimme
Physical Chemistry Chemical Physics | Published : 2011
DOI: 10.1039/c0cp02984j
Abstract
A thorough energy benchmark study of various density functionals (DFs) is carried out with the new GMTKN30 database for general main group thermochemistry, kinetics and noncovalent interactions [Goerigk and Grimme, J. Chem. Theor. Comput., 2010, 6, 107; Goerigk and Grimme, J. Chem. Theor. Comput., 2011, 7, 291]. In total, 47 DFs are investigated: two LDAs, 14 GGAs, three meta-GGAs, 23 hybrids and five double-hybrids. Besides the double-hybrids, also other modern approaches, i.e., the M05 and M06 classes of functionals and range-separated hybrids, are tested. For almost all functionals, the new DFT-D3 correction is applied in order to consistently test the performance also for important nonco..
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Funding Acknowledgements
This work was carried out within the framework of the SFB 858 ("Synergetische Effekte in der Chemie - Von der Additivitat zur Kooperativitat') granted by the Deutsche Forschungsgemeinschaft. L. G. was supported with scholarships by the "Fonds der Chemischen Industrie" and the "Research School NRW - Molecules and Materials A Common Design Principle" within the framework of the "NRW Graduate School of Chemistry". We thank Marcel Swart for his assistance regarding the coding of the SSB-D functional. We are also grateful to C. Muck-Lichtenfeld for his technical support.