Table 1. Outcomes of the Electronic Embedding Calculations for the Reference Configuration Selection.
| No. of configurations | Transition Energy | Transition Dipole Strength | No. of atoms |
|---|---|---|---|
| 30 Å sphere | |||
| 1 | 2.4800 eV (499.94 nm) | 0.0025 | 1679 |
| 5 | 2.4716 eV (501.64 nm) | 0.0027 | 8320 |
| 10 | 2.4784 eV (500.25 nm) | 0.0028 | 16618 |
| 15 | 2.4780 eV (500.34 nm) | 0.0028 | 24911 |
| 20 | 2.4778 eV (500.39 nm) | 0.0028 | 33226 |
| 25 | 2.4766 eV (500.61 nm) | 0.0029 | 41398 |
| 30 | 2.4773 eV (500.48 nm) | 0.0029 | 49843 |
| 35 | 2.4833 eV (499.27 nm) | 0.0029 | 58065 |
| 40 | 2.4794 eV (500.06 nm) | 0.0029 | 66249 |
| 45 | 2.4771 eV (500.52 nm) | 0.0026 | 74546 |
| 50 | 2.4812 eV (499.70 nm) | 0.0029 | 82896 |
| 55 | 2.4768 eV (500.57 nm) | 0.0029 | 91228 |
| 60 | 2.4770 eV (500.54 nm) | 0.0029 | 99591 |
| 65 | 2.4757 eV (500.79 nm) | 0.0028 | 107783 |
| 70 | 2.4795 eV (500.04 nm) | 0.0029 | 115966 |
| 40 Å sphere | |||
| 1 | 2.4805 eV (499.83 nm) | 0.0025 | 3933 |
| 5 | 2.4717 eV (501.62 nm) | 0.0027 | 19599 |
| 10 | 2.4785 eV (500.23 nm) | 0.0028 | 39204 |
| 15 | 2.4780 eV (500.34 nm) | 0.0028 | 58749 |
| 20 | 2.4816 eV (499.62 nm) | 0.0030 | 78227 |
| 25 | 2.4766 eV (500.62 nm) | 0.0029 | 97836 |
| 30 | 2.4774 eV (500.47 nm) | 0.0029 | 117470 |
| 35 | 2.4833 eV (499.28 nm) | 0.0029 | 137038 |
| Full box configuration | |||
| 20 | 2.4799 eV (499.96 nm) | 0.0029 | 137180 |
| Mean electric field configuration | |||
| 1 | 2.4850 eV (498.94 nm) | 0.0029 | 6859 |