Collective EOM-pCCD+S contributions to a given type of excitation in PANIs. LPN denotes the lone pair on nitrogen, B — benzenoid ring, Q — quinoid ring, and σN — sigma-type orbital in nitrogen, respectively. Note that LPN, B, Q, and σN indicate localized orbitals on each individual fragment, e.g., Q indicates orbitals centered solely on the quinoid ring. For a detailed discussion, see text.
| Molecule | no. | LPN → B | LPN → Q | σ N → Q | B → B | B → Q | Q → B | Q → Q |
|---|---|---|---|---|---|---|---|---|
| 1t | 1 | 12.4% | 38.8% | |||||
| 2 | 13.7% | 40.3% | ||||||
| 3 | 16.5% | 51% | ||||||
| 2t | 1 | 12.5% | 1.2% | 1.5% | 25.8% | 24.2% | ||
| 2 | 29.3% | 4.6% | 1.6% | 26.5% | 2.9% | |||
| 3 | 0.64% | 5.6% | 62.7% | 1.3% | 1.9% | |||
| 3t | 1 | 10.3% | 0.9% | 8.1% | 19.2% | 21.7% | ||
| 2 | 19.8% | 3.5% | 4.3% | 27.3% | 16.4% | |||
| 3 | 28.3% | 4.5% | 21.7% | 15.3% | ||||
| 1o | 1 | 9.3% | 14.1% | |||||
| 2 | 9.3% | 32.2% | ||||||
| 3 | 11.2% | 36.8% | ||||||
| 2o | 1 | 10.3% | 1.1% | 1.4% | 20.9% | 25.3% | ||
| 2 | 0.63% | 16.7% | 3.8% | 7.2% | 25.9% | 12.5% | ||
| 3 | 25.3% | 5.1% | 1.5% | 23.3% | 3.2% | |||
| 3o | 1 | 7.5% | 1.1% | 13.9% | 19.3% | |||
| 2 | 11.08% | 1.7% | 14.9% | 9% | ||||
| 3 | 17.7% | 0.6% | 1% | 15% | 0.5% | 4.3% |