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Basis set dependence of the S1 (S2 in parentheses) vertical excitation energy (nm) of PSB all-trans-6-s-trans retinal in vacuo at the 6-root CASSCF(12/12) and DDCI2+Q(12/12) level at the B3LYP/6-31G*-optimized geometry
| Basis Set | Basis Set Size | CASSCF(12/12) | DDCI2+Q(12/12) |
|---|---|---|---|
| 6-31G* | 354 | 553 (404) | 545 (416) |
| VDZP [or SV(P)] | 444 | 566 (405) | 555 (420) |
| BNANO-DZP | 444 | 559 (405) | 555 (437) |
| TZVP | 579 | 572 (406) | 570 (438) |
| VTZP | 600 | 572 (406) | 563 (441) |
| BNANO-TZ2P | 753 | 552 (404) | 550 (437) |
