Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates
The reliability of linear response approaches such as time-dependent Hartree-Fock (TD-HF) and time-dependent density functional theory (TD-DFT) for the prediction of the excited state properties of 3,4;9,10-tetracarboxylic-perylene-bisimide (PBI) aggregates is investigated. A dimer model of PBI is i...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
11 April 2011
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| In: |
Journal of computational chemistry
Year: 2011, Volume: 32, Issue: 9, Pages: 1971-1981 |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21781 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1002/jcc.21781 Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.21781/abstract 
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| Author Notes: | Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels |
| Summary: | The reliability of linear response approaches such as time-dependent Hartree-Fock (TD-HF) and time-dependent density functional theory (TD-DFT) for the prediction of the excited state properties of 3,4;9,10-tetracarboxylic-perylene-bisimide (PBI) aggregates is investigated. A dimer model of PBI is investigated as a function of a torsional motion of the monomers, which was shown before to be an important intermolecular coordinate in these aggregates. |
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| Item Description: | Gesehen am 18.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21781 |