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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2012

Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines

Résumé

We assess the accuracy of eight Minnesota density functionals (M05 through M08-SO) and two others (PBE and PBE0) for the prediction of electronic excitation energies of a family of four cyanine dyes. We find that time-dependent density functional theory (TDDFT) with the five most recent of these functionals (from M06-HF through M08-SO) is able to predict excitation energies for cyanine dyes within 0.10-0.36 eV accuracy with respect to the most accurate available Quantum Monte Carlo calculations, providing a comparable accuracy to the latest generation of CASPT2 calculations, which have errors of 0.16-0.34 eV. Therefore previous conclusions that TDDFT cannot treat cyanine dyes reasonably accurately must be revised.

Domaines

Chimie

Dates et versions

hal-02142697 , version 1 (28-05-2019)

Identifiants

Citer

Denis Jacquemin, Yan Zhao, Rosendo Valero, Carlo Adamo, Ilaria Ciofini, et al.. Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines. Journal of Chemical Theory and Computation, 2012, 8 (4), pp.1255-1259. ⟨10.1021/ct200721d⟩. ⟨hal-02142697⟩
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