期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 4, 页码 1255-1259出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200721d
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资金
- National Science Foundation [CHE09-56776]
- Region des Pays de la Loire
- ERC [StG 278845]
- GENCI-CINES/IDRIS [c2011085117]
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.
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