Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

@article{Filippi2009AbsorptionSO,
  title={Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?},
  author={Claudia Filippi and Maurizio Zaccheddu and Francesco Buda},
  journal={Journal of chemical theory and computation},
  year={2009},
  volume={5 8},
  pages={2074-87}
}
We perform a thorough comparative investigation of the excitation energies of the anionic and neutral forms of the green fluorescent protein (GFP) chromophore in the gas phase using a variety of first-principle theoretical approaches commonly used to access excited state properties of photoactive molecules. These include time-dependent density functional theory (TDDFT), complete-active-space second-order perturbation theory (CASPT2), equation-of-motion coupled cluster (EOM-CC), and quantum… CONTINUE READING
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