Benchmark and parameter tuning of hybrid functionals for fast calculation of excitation energies of AIEgens

Abstract

We did a comprehensive investigation of 16 popular hybrid functionals in the transition energy simulation of time-dependent density functional theory (TD-DFT) calculations over a broad benchmark based on experimental results of aggregation-induced emission (AIE) luminogens built using a consistent methodology. The statistical difference in the performance of different hybrid functionals indicated that most popular hybrid functionals like B3LYP might not be suitable for AIEgens. Nevertheless, functionals with large HF fractions showed lower deviation. By further adjusting the HF fraction, two functionals, particularly for TD-DFT calculations of AIEgens, were reported for their high accuracy and low calculation cost.