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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers
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Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers

机译：评估吡啶 - 噻吩低聚物兴奋状态性质的DFT功能的性能

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摘要

In this article, we have examined the accuracy of various density functional theory (DFT) functionals to reproduce the absorption and CD spectra of pyridine-thiophene oligomers. The performance of different levels of approximations in DFT functionals is discussed with reference to the ADC(2) results. Starting from a linear system, like monomer, calculations are carried out at ADC(2) and DFT levels till a helical system, like pentamer, is formed. For vertical excitation energies, results obtained with functionals, like CAM-B3LYP, ωB97XD, and M06-2X, are closer to the ADC(2) results. However, analysis of excited-state properties shows that the state ordering patterns or results regarding natural transition orbitals from these DFT functionals sometimes differ from the ADC(2) results. Global hybrid functionals like B3LYP and PBE0 produce excitation energies which are far away from the ADC(2) benchmark results. Similarly, pure functionals and their long-range corrected versions produce either redshifted or blueshifted energies. For the CD spectra, the above three mentioned functionals, CAM-B3LYP, ωB97XD, and M06-2X, again produce spectra closer to the benchmark spectra.
机译：在这篇文章中，我们检验了各种密度泛函理论（DFT）泛函重现吡啶噻吩低聚物的吸收光谱和CD光谱的准确性。结合ADC（2）结果讨论了DFT泛函中不同近似级别的性能。从线性系统（如单体）开始，在ADC（2）和DFT水平上进行计算，直到形成螺旋系统（如五聚体）。对于垂直激发能，用诸如CAM-B3LYP、ωB97XD和M06-2X等泛函获得的结果更接近ADC（2）的结果。然而，对激发态性质的分析表明，这些DFT泛函关于自然跃迁轨道的态序模式或结果有时与ADC（2）的结果不同。B3LYP和PBE0等全局混合泛函产生的激发能与ADC（2）基准结果相差甚远。类似地，纯泛函及其长程修正版本产生红移或蓝移能量。对于CD光谱，上述三个泛函CAM-B3LYP、ωB97XD和M06-2X再次产生更接近基准光谱的光谱。

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