TABLE XI.
Energy differences due to the correlation of 2s orbitals in corresponding wave functions, i.e., ΔE = E (excluding excitations from the 2s orbitals) −E (including excitations from the 2s orbitals), in mh.
| Active space of the reference wave function | ||||||
|---|---|---|---|---|---|---|
| Geometry | ΔE(2,2)a | ΔE(6,4)b | ΔE(12,7/18,10)c | ΔE(12,9/18,12)d | ||
| OM | Ref. | 11A1 | 0.00 | 0.00 | 1.03 | 10.35 |
| 21A1 | 0.00 | 0.00 | 0.04 | 14.79 | ||
| Ref. + SD | 11A1 | 232.64 | 243.72 | 247.58 | 238.61 | |
| 21A1 | 226.10 | 250.56 | 252.15 | 246.42 | ||
| TS | Ref. | 11A1 | 0.00 | 0.00 | 1.13 | 10.34 |
| 21A1 | 0.00 | 0.00 | 0.16 | 10.76 | ||
| Ref. + SD | 11A1 | 226.08 | 239.01 | 239.81 | 244.10 | |
| 21A1 | 219.19 | 235.64 | 237.31 | 244.17 | ||
| XM | Ref. | 11A1 | 0.00 | 0.00 | 1.12 | 9.95 |
| 21A1 | 0.00 | 0.00 | 0.16 | 11.15 | ||
| Ref. + SD | 11A1 | 226.07 | 239.04 | 239.80 | 243.98 | |
| 21A1 | 219.22 | 235.65 | 237.29 | 244.25 | ||
| CI | Ref. | 11A1 | 0.00 | 0.00 | 0.98 | 9.57 |
| 21A1 | 0.00 | 0.00 | 0.11 | 10.72 | ||
| Ref. + SD | 11A1 | 221.83 | 235.70 | 235.95 | 245.41 | |
| 21A1 | 215.43 | 232.81 | 233.49 | 245.69 | ||
| RM | Ref. | 11A1 | 0.00 | 0.00 | 1.55 | 13.38 |
| 21A1 | 0.00 | 0.00 | 1.99 | 10.47 | ||
| Ref. + SD | 11A1 | 232.30 | 234.13 | 215.67 | 244.71 | |
| 21A1 | 223.83 | 235.80 | 218.17 | 247.35 | ||
a
ΔE = E [CAS(2,2)*] −E [CAS(2,2)].
b
ΔE = E [CAS(6,4)*] −E [CAS(6,4)].
c
ΔE = E [CAS(12,7)*] −E [CAS(18,10)], energies for the CAS(12,7)* calculations were determined using the CASSCF(6,4) optimized orbitals (see the end of Section VI A).
d
ΔE = E [CAS(12,9)*] −E [CAS(18,12)].