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- W2885295540 endingPage "5309" @default.
- W2885295540 startingPage "5303" @default.
- W2885295540 abstract "Time dependent density functional theory (TDDFT) is widely used to simulate the excited states of organic and inorganic molecules. We calculate the transition dipole moments (TDM) for a selection of commonly employed exchange-correlation functionals for a test set of 15 molecules and compare them with both linear response CC3 and ADC(3) calculated TDMs, which we use as a benchmark. Contemporary range-separated hybrid functionals perform the best for both direction and magnitude, while “pure” local functionals should be employed with caution." @default.
- W2885295540 created "2018-08-22" @default.
- W2885295540 creator A5066986572 @default.
- W2885295540 date "2018-08-01" @default.
- W2885295540 modified "2023-10-16" @default.
- W2885295540 title "Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory" @default.
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- W2885295540 doi "https://doi.org/10.1021/acs.jctc.8b00335" @default.
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- W2885295540 hasPublicationYear "2018" @default.
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