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. 2020 Apr 6;16(5):3294–3306. doi: 10.1021/acs.jctc.0c00124

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