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

Kamal Batra, Stefan Zahn, Thomas Heine

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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).

Original languageEnglish
Article number1900192
JournalAdvanced Theory and Simulations
Volume3
Issue number1
DOIs
Publication statusPublished - 2020 Jan 1

Bibliographical note

Funding Information:
This work was supported by the Deutsche Forschungsgemeinschaft (DFG) under the COORNETs Priority Project SPP 1928 (HE 3543/30-1). The computations were performed on a Taurus cluster at the Center of Information Services and ZIH at TU Dresden. T.H. thanks Prof. Carlo Adamo (ParisTech) for fruitful discussions.

All Science Journal Classification (ASJC) codes

  • General
  • Modelling and Simulation
  • Numerical Analysis
  • Statistics and Probability

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