Journal article
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk, Andreas Hansen, Christoph Bauer, Stephan Ehrlich, Asim Najibi, Stefan Grimme
Physical Chemistry Chemical Physics | Royal Society of Chemistry | Published : 2017
DOI: 10.1039/c7cp04913g
Abstract
We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 [Goerigk and Grimme J. Chem. Theory Comput., 2011, 7, 291], it allows assessment across a larger variety of chemical problems—with 13 new benchmark sets being presented for the first time—and it also provides reference values of significantly higher quality for most sets. GMTKN55 comprises 1505 relative energies based on 2462 single-point calculations and it is accessible to the user community via a dedicated website. Herein, we demonstrate the importance of better reference values, and we re-emphasise the need for London-dispers..
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Grants
Awarded by Australian Research Council
Awarded by Victorian Life Science Computation Initiative/Melbourne Bioinformatics
Awarded by National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme
Funding Acknowledgements
We are in debt to Asst. Prof. Amir Karton for generously providing us with some of his Wn-F12 reference values and for insightful discussions on the Weizmann composite protocols. We thank Prof. Jan Martin for providing us with a reference value for the 27th reaction in the WATER27 set. We are also grateful to Prof. Donald G. Truhlar for providing us with the molecular geometries of the YBDE18 set. We kindly thank Jakob Seibert for creating the TOC graphic of the article, Christoph Bannwarth for fruitful discussions, and Prof. John Perdew for useful feedback on this study. LG acknowledges funding through an Australian Research Council Discovery Early Career Researcher Award (project ID: DE140100550) and allocation of generous computing resources by the Victorian Life Science Computation Initiative/Melbourne Bioinformatics (project ID: RA0005) and by the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (project ID: fk5). This work was also funded by the Deutsche Forschungsgemeinschaft in the framework of the "Gottfried Wilhelm Leibniz-Preis'' to SG. AN acknowledges an Australian Government Research Training Program Scholarship and a Melbourne Research Scholarship.