Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 21, Pages 9904-9924Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp54374a
Keywords
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Funding
- Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy [DE-AC0376SF00098]
- SciDac Program
- NSF [CHE-1048789]
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A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA) density functional with nonlocal correlation (VV10) is presented. Instead of truncating the B97-type power series inhomogeneity correction factors (ICF) for the exchange, same-spin correlation, and opposite-spin correlation functionals uniformly, all 16383 combinations of the linear parameters up to fourth order (m = 4) are considered. These functionals are individually fit to a training set and the resulting parameters are validated on a primary test set in order to identify the 3 optimal ICF expansions. Through this procedure, it is discovered that the functional that performs best on the training and primary test sets has 7 linear parameters, with 3 additional nonlinear parameters from range-separation and nonlocal correlation. The resulting density functional, omega B97X-V, is further assessed on a secondary test set, the parallel-displaced coronene dimer, as well as several geometry datasets. Furthermore, the basis set dependence and integration grid sensitivity of omega B97X-V are analyzed and documented in order to facilitate the use of the functional.
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