Comparison of the Transition Dipole Moments Calculated by TDDFT with High Level Wave Function Theory.
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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.
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