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

Batra K, Zahn S, Heine T (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Advanced Theory and Simulations John Wiley && Sons Ltd

Book Volume: 3

Article Number: 1900192

Journal Issue: 1

DOI: 10.1002/adts.201900192

Abstract

Time-dependent density functional theory is thoroughly benchmarked 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, 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, are compared. 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).

Involved external institutions

Leibniz-Institute für Oberflächenmodifizierung e. V. (IOM) / Leibniz Institute of Surface Modification DE Germany (DE) Technische Universität Dresden DE Germany (DE)

How to cite

APA:

Batra, K., Zahn, S., & Heine, T. (2020). Benchmark of Simplified Time-Dependent Density Functional Theory for UV–Vis Spectral Properties of Porphyrinoids. Advanced Theory and Simulations, 3(1). https://doi.org/10.1002/adts.201900192

MLA:

Batra, Kamal, Stefan Zahn, and Thomas Heine. "Benchmark of Simplified Time-Dependent Density Functional Theory for UV–Vis Spectral Properties of Porphyrinoids." Advanced Theory and Simulations 3.1 (2020).

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