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Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

preprint
revised on 05.11.2019, 20:24 and posted on 13.11.2019, 00:13 by Kamal Batra, Stefan Zahn, Thomas Heine

We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV).

Funding

Deutsche Forschungsgemeinschaft

History

Email Address of Submitting Author

thomas.heine@tu-dresden.de

Institution

TU Dresden

Country

Germany

ORCID For Submitting Author

0000-0003-2379-6251

Declaration of Conflict of Interest

No conflict of interest

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