Department of Chemistry and Forensics, School of Science and Technology , Nottingham Trent University , Clifton Lane , Nottingham NG11 8NS , United Kingdom.
J Chem Theory Comput. 2018 Oct 9;14(10):5303-5309. doi: 10.1021/acs.jctc.8b00335. Epub 2018 Sep 10.
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.
时间依赖密度泛函理论（TDDFT）被广泛用于模拟有机和无机分子的激发态。我们计算了一组 15 个分子的常用交换相关泛函的跃迁偶极矩（TDM），并将其与线性响应 CC3 和 ADC(3) 计算的 TDM 进行了比较，我们将后者用作基准。对于方向和大小，当代的分段混合泛函表现最好，而“纯”局部泛函则应谨慎使用。
