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| CASSCF(11,11)a | RASSCF(19,21)a | CASPT2(11,11) | RASPT2(19,21) | |
|---|---|---|---|---|
| sextet | 22.6 | 57.1 | 78.1 | 108.6 |
| quartet | 6.2 | 13.1 | 20.7 | 22.1 |
| doublet | 0 | 0 | 0 | 0 |
The weights of the dominant configurations demonstrate the multiconfigurational character of the doublet state, and they are 46%, 25%, 15%, and 8% (CASSCF(11,11)) and 53%, 18%, 14%, and 5% (RASSCF(19,21)).
