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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| Abstract | 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. The potential energy curves of the ground state and the two energetically lowest neutral excited and charge‐transfer (CT) states were obtained with the spin‐component scaling modification of the approximate coupled‐cluster singles‐and‐doubles (SCS‐CC2) method as a benchmark for dispersion corrected TD‐HF and a range of TD‐DFT approaches. The highly accurate SCS‐CC2 results are used to assess the other, computationally less demanding methods. TD‐HF predicts similar potential energy curves and transition dipole moments as SCS‐CC2, as well as the correct order of neutral and CT states. This supports an exciton trapping mechanism, which was found on the basis of TD‐HF data. However, the investigated TD‐DFT methods provide generally the opposite character for the excited states. As a consequence, these TD‐DFT results have unacceptably large errors for optical properties of these dye aggregates. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011 |
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| AbstractList | 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. The potential energy curves of the ground state and the two energetically lowest neutral excited and charge-transfer (CT) states were obtained with the spin-component scaling modification of the approximate coupled-cluster singles-and-doubles (SCS-CC2) method as a benchmark for dispersion corrected TD-HF and a range of TD-DFT approaches. The highly accurate SCS-CC2 results are used to assess the other, computationally less demanding methods. TD-HF predicts similar potential energy curves and transition dipole moments as SCS-CC2, as well as the correct order of neutral and CT states. This supports an exciton trapping mechanism, which was found on the basis of TD-HF data. However, the investigated TD-DFT methods provide generally the opposite character for the excited states. As a consequence, these TD-DFT results have unacceptably large errors for optical properties of these dye 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 investigated as a function of a torsional motion of the monomers, which was shown before to be an important intermolecular coordinate in these aggregates. The potential energy curves of the ground state and the two energetically lowest neutral excited and charge‐transfer (CT) states were obtained with the spin‐component scaling modification of the approximate coupled‐cluster singles‐and‐doubles (SCS‐CC2) method as a benchmark for dispersion corrected TD‐HF and a range of TD‐DFT approaches. The highly accurate SCS‐CC2 results are used to assess the other, computationally less demanding methods. TD‐HF predicts similar potential energy curves and transition dipole moments as SCS‐CC2, as well as the correct order of neutral and CT states. This supports an exciton trapping mechanism, which was found on the basis of TD‐HF data. However, the investigated TD‐DFT methods provide generally the opposite character for the excited states. As a consequence, these TD‐DFT results have unacceptably large errors for optical properties of these dye aggregates. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011 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. The potential energy curves of the ground state and the two energetically lowest neutral excited and charge-transfer (CT) states were obtained with the spin-component scaling modification of the approximate coupled-cluster singles-and-doubles (SCS-CC2) method as a benchmark for dispersion corrected TD-HF and a range of TD-DFT approaches. The highly accurate SCS-CC2 results are used to assess the other, computationally less demanding methods. TD-HF predicts similar potential energy curves and transition dipole moments as SCS-CC2, as well as the correct order of neutral and CT states. This supports an exciton trapping mechanism, which was found on the basis of TD-HF data. However, the investigated TD-DFT methods provide generally the opposite character for the excited states. As a consequence, these TD-DFT results have unacceptably large errors for optical properties of these dye aggregates. [PUBLICATION ABSTRACT] |
| Author | Settels, Volker Liu, Wenlan Engels, Bernd Harbach, Philipp H. P. Dreuw, Andreas Fink, Reinhold F. |
| Author_xml | – sequence: 1 givenname: Wenlan surname: Liu fullname: Liu, Wenlan organization: Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany – sequence: 2 givenname: Volker surname: Settels fullname: Settels, Volker organization: Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany – sequence: 3 givenname: Philipp H. P. surname: Harbach fullname: Harbach, Philipp H. P. organization: Institute of Physical and Theoretical Chemistry, Goethe-University Frankfurt, Max-von-Laue-Strasse 7, D-60438 Frankfurt am Main, Germany – sequence: 4 givenname: Andreas surname: Dreuw fullname: Dreuw, Andreas organization: Institute of Physical and Theoretical Chemistry, Goethe-University Frankfurt, Max-von-Laue-Strasse 7, D-60438 Frankfurt am Main, Germany – sequence: 5 givenname: Reinhold F. surname: Fink fullname: Fink, Reinhold F. organization: Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany – sequence: 6 givenname: Bernd surname: Engels fullname: Engels, Bernd email: bernd@chemie.uni-wuezburg.de organization: Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg, Germany |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/21484836$$D View this record in MEDLINE/PubMed |
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| Snippet | The reliability of linear response approaches such as time‐dependent Hartree–Fock (TD‐HF) and time‐dependent density functional theory (TD‐DFT) for the... The reliability of linear response approaches such as time-dependent Hartree-Fock (TD-HF) and time-dependent density functional theory (TD-DFT) for the... |
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| SubjectTerms | charge-transfer state electronic-coupling matrix-element exciton energy transfer exciton trapping mechanism Molecular chemistry neutral excited state Optical properties perylene bisimide Quantum physics Reliability SCS-CC2 TD-DFT TD-HF |
| Title | 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 |
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