Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four.
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DOI: 10.1021/acs.jctc.2c00160
Abstract: In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set. For this… read more here.
Keywords: theory; density; recently developed; time dependent ... See more keywords