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- W2093898784 endingPage "104101" @default.
- W2093898784 startingPage "104101" @default.
- W2093898784 abstract "The performance of 24 density functionals, including 14 meta-generalized gradient approximation (mGGA) functionals, is assessed for the calculation of vertical excitation energies against an experimental benchmark set comprising 14 small- to medium-sized compounds with 101 total excited states. The experimental benchmark set consists of singlet, triplet, valence, and Rydberg excited states. The global-hybrid (GH) version of the Perdew-Burke-Ernzerhoff GGA density functional (PBE0) is found to offer the best overall performance with a mean absolute error (MAE) of 0.28 eV. The GH-mGGA Minnesota 2006 density functional with 54% Hartree-Fock exchange (M06-2X) gives a lower MAE of 0.26 eV, but this functional encounters some convergence problems in the ground state. The local density approximation functional consisting of the Slater exchange and Volk-Wilk-Nusair correlation functional (SVWN) outperformed all non-GH GGAs tested. The best pure density functional performance is obtained with the local version of the Minnesota 2006 mGGA density functional (M06-L) with an MAE of 0.41 eV." @default.
- W2093898784 created "2016-06-24" @default.
- W2093898784 creator A5032214100 @default.
- W2093898784 creator A5036545977 @default.
- W2093898784 creator A5051172529 @default.
- W2093898784 date "2012-03-14" @default.
- W2093898784 modified "2023-10-18" @default.
- W2093898784 title "Benchmarking the performance of time-dependent density functional methods" @default.
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