Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?

2021 ◽  
Vol 155 (12) ◽  
pp. 124108
Author(s):  
Robin Grotjahn ◽  
Martin Kaupp
Keyword(s):  
Excitation Energies ◽  
Triplet Excitation ◽  
Hybrid Functionals

Höhere Triplettanregungszustände von Fluoren, Carbazol und Benzologen: CNDO-CI-Berechnungen und Triplett-Triplett-Absorptionsmessungen

1976 ◽  
Vol 31 (1) ◽  
pp. 84-86 ◽  
Author(s):  
F. Fratev ◽  
H. Hermann ◽  
G. Olbrich ◽  
O. E. Polansky ◽  
M. Zander
Keyword(s):  
Experimental Data ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Excitation Energies ◽  
Triplet Excitation ◽  
Absorption Measurements ◽  
Good Agreement ◽  
Triplet Absorption

CNDO-Cl calculations of triplet-triplet excitation energies on fluorene, carbazole and their monobenzologues are in good agreement with the results from triplet-triplet absorption measurements. An assignment of the observed triplet data is given. It is shown that the quantum-chemical treatment should be useful in cases where the experimental data are difficult to obtain.

Theoretical Study of Singlet and Triplet Excitation Energies in Oligothiophenes

2005 ◽  
Vol 109 (13) ◽  
pp. 3078-3085 ◽  
Author(s):  
E. Fabiano ◽  
F. Della Sala ◽  
R. Cingolani ◽  
M. Weimer ◽  
A. Görling
Keyword(s):  
Theoretical Study ◽  
Excitation Energies ◽  
Triplet Excitation
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