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The effects of active space size, the number of roots and Tsel (Eh) in post-CASSCF/6-31G* calculations on the computed S1 (S2) vertical excitation energy (nm) of PSB all-trans-6-s-trans retinal in vacuo optimized at B3LYP/6-31G* level
| 6-root CAS(12/12) | 3-root CAS(12/12) | 3-root CAS(6/6) | 3-root CAS(6/6) | |
|---|---|---|---|---|
| CASSCF | 553 (404) | 548 (391) | 382 (334) | 382 (334) |
| Tsel | 10-6 | 10-6 | 10-6 | 10-7 |
| DDCI2+Q | 545 (416) | 544 (412) | 559 (385) | 545 (379) |
