Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4952647
Keywords
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Funding
- Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy [DE-AC0376SF00098]
- SciDac Program
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A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected from approximately 10 x 10(9) candidate fits that are trained on a training set of 870 data points and tested on a primary test set of 2964 data points. The resulting density functional, omega B97M-V, is further tested for transferability on a secondary test set of 1152 data points. For comparison, omega B97M-V is benchmarked against 11 leading density functionals including M06-2X, omega B97X-D, M08-HX, M11, omega M05-D, omega B97X-V, and MN15. Encouragingly, the overall performance of omega B97M-V on nearly 5000 data points clearly surpasses that of all of the tested density functionals. In order to facilitate the use of omega B97M-V, its basis set dependence and integration grid sensitivity are thoroughly assessed, and recommendations that take into account both efficiency and accuracy are provided. Published by AIP Publishing.
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