Time-dependent density functional theory for polycyclic aromatic hydrocarbon anions: What is the best approach

2005 ◽  
Vol 409 (4-6) ◽  
pp. 235-239 ◽  
Author(s):  
Charles W. Bauschlicher
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Polycyclic Aromatic ◽  
Dependent Density

The substituent effect on the photophysical and charge transport property of the non-planar dibenzo[a,m]rubicenes

2021 ◽  
Author(s):  
Lijuan Wang ◽  
Jian-Hong Dai ◽  
Yan Song
Keyword(s):  
Density Functional Theory ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Charge Transport ◽  
Transport Property ◽  
Substituent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Charge Transport Property ◽  
Polycyclic Aromatic

The photophysical and charge transport property of five non-planar cyclopenta-fused polycyclic aromatic hydrocarbon including dibenzo[a,m]rubicene (molecule 1) and its derivatives are studied through density functional theory (DFT). The absorption and...

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

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>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). </p>

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