Table 3. Exciton Couplings V(IM), V(LDT), V(TDCM) (in cm–1) and Contributions of Coulomb (Vh) and Exchange-Correlation (VXC) Terms to V(TDCM) for Dimers of Benzaldehyde with Different Separations R (in Å) along the z Axis.
| R | V(IM) | V(LDT) | V(TDCM) | Vh | VXC |
|---|---|---|---|---|---|
| 4.0 | 933.313 | 618.470 | 329.559 | 328.114 | 1.445 |
| 6.0 | 276.537 | 231.079 | 168.345 | 168.3662 | 0.0210 |
| 8.0 | 116.664 | 105.256 | 87.874 | 87.874 | 0.000 |
| 10.0 | 59.732 | 55.733 | 49.392 | –49.392 | 0.000 |
| 12.0 | 34.567 | 32.746 | 30.170 | 30.170 | 0.000 |
| 16.0 | 14.583 | 14.034 | 13.353 | 13.353 | 0.000 |
| 20.0 | 7.467 | 7.420 | 7.640 | 7.640 | 0.000 |
| 24.0 | 4.321 | 4.2745 | 4.470 | 4.470 | 0.000 |