Table D.1.
Singlet optical excitation energies (eV) computed with GW/BSE and TDDFT for the C8-2B molecule (a).
| Exc. Energy (eV) | Main Contribution | Oscillator Strength | |||
|---|---|---|---|---|---|
| Excitation | GW/BSE | TDDFT | GW/BSE and TDDFT | GW/BSE | TDDFT |
| 1 | 2.89 | 2.95 | HOMO → LUMO+1 | 0.000 | 0.000 |
| 2 | 3.01 | 3.17 | HOMO → LUMO | 0.293 | 0.273 |
| 3 | 3.08 | 3.23 | HOMO–1 → LUMO | 0.000 | 0.000 |
| 4 | 4.18 | 4.54 | HOMO–2 → LUMO+1 | 0.000 | 0.000 |
| 5 | 4.36 | 4.66 | HOMO–2 → LUMO | 0.000 | 0.000 |
| 6 | 4.44 | 4.83 | HOMO–6 → LUMO | 0.000 | 0.000 |
| 7 | 4.54 | 4.84 | HOMO–1 → LUMO+1 | 3.457 | 4.666 |
Notes. Singlet optical excitation energies (eV) were computed using an aug-cc-pvdz Kohn-Sham basis set, without TDA. The fourth column indicates the principal contribution from Kohn-Sham occupied to virtual orbitals to the excitation eigenvectors. Only transitions two (HOMO → LUMO) and seven (HOMO−1 → LUMO+1) have a non-zero oscillator strength (columns 7 and 8) in both theories, reported in bold in the table. We note the excellent agreement between the TDDFT and GW/BSE calculations.
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