Table 5.
CASSCF | NEVPT2 | ||||
---|---|---|---|---|---|
State | Trans. energy | D contr. | Trans. energy | D contr. | |
5B1 (dz2→dx2-y2) | 643 | -17.1 | 780 | -14.1 | |
5E (dz2→dxz) | 3586 | 1.4 | 4281 | 1.1 | |
2nd order | 5E (dz2→dyz) | 4812 | 0.6 | 5546 | 0.5 |
5B2 (dz2→dxy) | 7161 | -2.4 | 8363 | -2.0 | |
D SOC | -19.5 | -16.6 | |||
D SS | 0.5 | 0.5 | |||
QDPT | D SOC | -16.4 | -14.6 | ||
D | -16.6 | -14.8 | |||
E/D | 0.25 | 0.25 | |||
Exp | D | -15.1 | |||
E/D | 0.3 |