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Boulanger P, Chibani S, Le Guennic B, et al. Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples. J Chem Theory Comput. 2014;10(10):4548-56doi: 10.1021/ct500552e.
Boulanger, P., Chibani, S., Le Guennic, B., Duchemin, I., Blase, X., & Jacquemin, D. (2014). Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples. Journal of chemical theory and computation, 10(10), 4548-56. https://doi.org/10.1021/ct500552e
Boulanger, Paul, et al. "Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples." Journal of chemical theory and computation vol. 10,10 (2014): 4548-56. doi: https://doi.org/10.1021/ct500552e
Boulanger P, Chibani S, Le Guennic B, Duchemin I, Blase X, Jacquemin D. Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples. J Chem Theory Comput. 2014 Oct 14;10(10):4548-56. doi: 10.1021/ct500552e. PMID: 26588148.
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J Chem Theory Comput. 2014 Oct 14;10(10):4548-56. doi: 10.1021/ct500552e.

Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples.

Journal of chemical theory and computation

Paul Boulanger, Siwar Chibani, Boris Le Guennic, Ivan Duchemin, Xavier Blase, Denis Jacquemin

Affiliations

  1. CNRS, Inst NEEL , F-38042 Grenoble, France.
  2. Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes , 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France.
  3. Institut des Sciences Chimiques de Rennes, CNRS-Université de Rennes 1, 263, Av. du Général Leclerc, 35042 Rennes Cedex, France.
  4. INAC, SP2M/L Sim, CEA/UJF Cedex 09 , 38054 Grenoble, France.
  5. Université Grenoble Alpes, Inst NEEL , F-38042 Grenoble, France.
  6. Institut Universitaire de France , 103, bd Saint-Michel, F-75005 Paris Cedex 05, France.

PMID: 26588148 DOI: 10.1021/ct500552e

Abstract

We propose to use a blend of methodologies to tackle a challenging case for quantum approaches: the simulation of the optical properties of asymmetric fluoroborate derivatives. Indeed, these dyes, which present a low-lying excited-state exhibiting a cyanine-like nature, are treated not only with the Time-Dependent Density Functional Theory (TD-DFT) method to determine both the structures and vibrational patterns but also with the Bethe-Salpeter approach to compute both the vertical absorption and emission energies. This combination allows us to obtain 0-0 energies with a significantly improved accuracy compared to the "raw" TD-DFT estimates. We also discuss the impact of various declinations of the Polarizable Continuum Model (linear-response, corrected linear-response, and state-specific models) on the obtained accuracy.

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