Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

A meta-generalized gradient approximation, range-separated double hybrid (DH) density functional with VV10 non-local correlation is presented. The final 14-parameter functional form is determined by screening trillions of candidate fits through a combination of best subset selection, forward stepwis...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-06, Vol.148 (24), p.241736
Main Authors: Mardirossian, Narbe, Head-Gordon, Martin
Format: Article
Language:English
Subjects:
Data analysis
Data points
Density
Electronic structure
Functionals
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Mathematical analysis
Organic chemistry
Outliers (statistics)
Perturbation theory
Special Topic: Data-Enabled Theoretical Chemistry
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