Table 4.
The relative potential energies (in eV) calculated by MS-NEVPT2 method for the conical intersections and intersystem crossings optimized by SA6-CASSCF (18,12).
| Geometry | S0 | S1 | S2 | T1 | T2 | T3 |
|---|---|---|---|---|---|---|
| CI-S1/S0-trans | 4.28 | 4.77 | 7.72 | 4.58 | 7.67 | 7.91 |
| CI-S1/S0-cis | 4.91 | 5.20 | 8.10 | 4.96 | 8.04 | 8.65 |
| CI-S1/S0-twist-c | 2.99 | 3.20 | 6.01 | 3.19 | 5.54 | 5.99 |
| CI-S1/S0-twist-t | 3.77 | 4.20 | 6.82 | 4.21 | 6.33 | 6.41 |
| CI-S1/S0-DHP | 2.12 | 2.61 | 3.41 | 2.49 | 4.47 | 4.88 |
| CI-T2/T1-trans | 1.23 | 3.27 | 5.59 | 3.06 | 3.70 | 4.59 |
| CI-T2/T1-cis | 0.39 | 4.17 | 5.61 | 3.71 | 4.14 | 5.08 |
| CI-T2/T1-tict | 0.67 | 4.01 | 5.89 | 4.15 | 4.38 | 5.38 |
| ISC-S0/T1-twist | 2.17 | 3.21 | 5.38 | 2.24 | 5.37 | 5.38 |
| ISC-S1/T1-cis | 2.60 | 3.24 | 4.71 | 3.03 | 5.46 | 5.89 |
| ISC-S1/T2-trans | 1.60 | 3.39 | 5.62 | 3.20 | 3.76 | 5.56 |
| ISC-S1/T2-cis | 0.61 | 2.87 | 4.79 | 1.82 | 4.08 | 4.10 |
| ISC-S1/T2- twist | 2.47 | 4.87 | 5.07 | 2.56 | 5.04 | 5.43 |