How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?

Abstract

The development of better approximations to the exact exchange-correlation functional is essential to the accuracy of density functionals. A recent study suggested that functionals with few parameters provide more accurate electron densities than recently developed many-parameter functionals for light closed-shell atomic systems. In this study, we… (More)
DOI: 10.1021/acs.jctc.7b00865

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Cite this paper

@article{Wang2017HowWC, title={How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+?}, author={Ying Wang and Xianwei Wang and Donald G Truhlar and Xiao He}, journal={Journal of chemical theory and computation}, year={2017}, volume={13 12}, pages={6068-6077} }