Abstract
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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 1255-1259 |
| Number of pages | 5 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 8 |
| Issue number | 4 |
| DOIs | |
| State | Published - Apr 10 2012 |
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