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Description of excited states in photochemistry with theoretical methods

Thomas Merz / Genaro Bierhance
  • Humboldt-Universität zu Berlin Mathematisch Naturwissenschaftliche Fakultät, Institut für Chemie, Abt. Theoretische Chemie, Berlin, Germany
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/ Ernst-Christian Flach
  • Humboldt-Universität zu Berlin Mathematisch Naturwissenschaftliche Fakultät, Institut für Chemie, Abt. Theoretische Chemie, Berlin, Germany
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/ Daniel Kats / Denis Usvyat
  • Corresponding author
  • Humboldt-Universität zu Berlin Mathematisch Naturwissenschaftliche Fakultät, Institut für Chemie, Abt. Theoretische Chemie, Berlin, Germany
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/ Martin Schütz
  • Humboldt-Universität zu Berlin Mathematisch Naturwissenschaftliche Fakultät, Institut für Chemie, Abt. Theoretische Chemie, Berlin, Germany
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Published Online: 2018-09-14 | DOI: https://doi.org/10.1515/psr-2017-0178


The theoretical treatment of molecules in electronically excited states is much more complicated than in the ground state (GS) and remains a challenge. In contrast to the GS, electronically excited states can hardly be treated by a single determinant or configuration state function, not even near equilibrium geometry. This calls for multireference methods, or, alternatively, for time-dependent response methods, such as time-dependent density functional theory, or time-dependent coupled cluster response theory. In this contribution, we provide an overview on the latter techniques and illustrate on several examples how these methods can be used to theoretically investigate photoreactions.

Keywords: excited state potential energy surfaces; time-dependent coupled cluster response


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Published Online: 2018-09-14

Citation Information: Physical Sciences Reviews, Volume 3, Issue 11, 20170178, ISSN (Online) 2365-659X, DOI: https://doi.org/10.1515/psr-2017-0178.

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