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Numerical simulations of the shift (eV) between the vertical excitation and the band maximum for a model with three vibrational modes, considering a shift between the ground and excited-state frequencies (given by ηι) and a displacement di (au) between the modes. All results with η1 = η3 = 1.0 and d2 = 10 au
| η2 | d1 | d3 | Shift/eV |
|---|---|---|---|
| 1.0 | 3.0 | 3.0 | − 0.01 |
| 0.8 | 0.0 | 0.0 | 0.08 |
| 0.8 | 3.0 | 3.0 | 0.15 |
| 0.8 | 8.0 | 8.0 | 0.27 |
| 0.8 | 10.0 | 10.0 | 0.31 |
| 0.8 | 15.0 | 15.0 | 0.39 |
