What Makes a Density Functional Approximation Good? Insights from the Left Fukui Function
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This work proposes, justifies, and reports tests of the chemically relevant left Fukui function of Li, C, and F on a range of density functional approximations. Analysis indicates that functionals can be good at densities and bad at Fukui functions, and vice versa, analogous with energies and ionization potentials. “TPSSh”, “SOGGA11X”, and “B2PLYP” are star performers on both, however. Many “Minnesota functionals” fare much better here than in a recent analysis of electron densities. In this context, new optimizing strategies are mentioned.
Journal of Chemical Theory and Computation
This document is the Postprint: Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright 2017 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see DOI
Theoretical and Computational Chemistry not elsewhere classified