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`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

preprint
revised on 05.09.2018 and posted on 05.09.2018 by Tim Gould
The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

History

Email Address of Submitting Author

t.gould@griffith.edu.au

Institution

Griffith University

Country

Australia

ORCID For Submitting Author

0000-0002-7191-9124

Declaration of Conflict of Interest

No conflict of interest

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in Physical Chemistry Chemical Physics

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