In this contribution, we review TD-DFT benchmarks that have been performed during the last decade. The aim is often to pinpoint the most accurate or adequate exchange-correlation functional(s). We present both the different strategies used to assess the functionals and the main results obtained...
The adiabatic linear response scheme currently used by TD-DFT is a source of problems in the calculation of triplet states.doi:10.1016/j.comptc.2017.03.016GronowskiMarcinComputational & Theoretical Chemistry
molecules. In this contribution, we review TD-DFT benchmarks that have been ...
确定没有问题后，切换到更精确的方法少算几个态9. benchmark复习一下, mrcc的cis模块可以计算激发态的...
最近得空优化了TDDFT-ris的 toy code：John-zzh/pyscf_TDDFT_ris: efficient TDDFT-ris based on ...
An exactly solvable two-electron system serves as benchmark for a quantitative test.Rohringer, N; Peter, S; Burgdrfer, JRohringer, NinaPeter, SimoneBurgdörfer, JoachimRohringer, N., Peter, S. & Burgdorfer, J., Calculating State-To-State Transition Probabilities within Time-Dependent ...
Benchmark Studies on the Building Blocks of DNA. 2. Effect of Biological Environment on the Electronic Excitation Spectrum of Nucleobases In the first paper of this series (Szalay; et al. J. Phys. Chem. A, 2012, 116, 6702) we have investigated the excited states of nucleobases. It was ...
However, we are also aware that further research is needed to benchmark these non-conventional methods as well as to reduce their computational cost and scaling with the system size, for which more challenging applications will be also welcome in the near future. 5. Concluding Remarks: A ...
Our implementation has been thoroughly validated against benchmark calculations performed on a few moleucles using both the original \texttt{turboTDDFT} and \texttt{Gaussian09} code. Then we have applied the new algorithms to carry on a systematic study of anthocyanins' optical properties. We have...
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules Extensive Time-Dependent Density Functional Theory (TD-DFT) calculations have been carried out in order to obtain a statistically meaningful analysis of th... D Jacquemin,V Wathelet,EA Perpe?Te,... - 《Journal of Chemical...