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TD-DFT benchmarks: A review

International journal of quantum chemistry, 2013-09, Vol.113 (17), p.2019-2039 [Peer Reviewed Journal]

2013 Wiley Periodicals, Inc. ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0020-7608 ;EISSN: 1097-461X ;DOI: 10.1002/qua.24438 ;CODEN: IJQCB2

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  • Title:
    TD-DFT benchmarks: A review
  • Author: Laurent, Adèle D. ; Jacquemin, Denis
  • Subjects: absorption ; benchmarks ; Chemical Sciences ; emission ; optical properties ; or physical chemistry ; Theoretical and ; time-dependent density functional theory
  • Is Part Of: International journal of quantum chemistry, 2013-09, Vol.113 (17), p.2019-2039
  • Description: Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used theoretical approach to simulate the optical properties of both organic and inorganic molecules. In this contribution, we review TD‐DFT benchmarks that have been performed during the last decade. The aim is often to pinpoint the most accurate or adequate exchange‐correlation functional(s). We present both the different strategies used to assess the functionals and the main results obtained in terms of accuracy. In particular, we discuss both vertical and adiabatic benchmarks and comparisons with both experimental and theoretical reference transition energies. More specific benchmarks (oscillator strengths, excited‐state geometries, dipole moments, vibronic shapes, etc.) are summarized as well. © 2013 Wiley Periodicals, Inc. Time‐dependent density functional theory has become the most widely used tool to investigate excited state properties. However, the selection of an adequate exchange‐correlation functional remains a major issue. In this review, the results obtained through recent benchmarks are summarized and several properties considered: vertical and adiabatic transition energies, dipoles, geometries, oscillator strengths, and vibrational signatures. The review concludes with a set of general guidelines for active practitioners.
  • Publisher: Hoboken: Blackwell Publishing Ltd
  • Language: English;French;German
  • Identifier: ISSN: 0020-7608
    EISSN: 1097-461X
    DOI: 10.1002/qua.24438
    CODEN: IJQCB2
  • Source: Alma/SFX Local Collection
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