JOB |
RASSCF
Wave function specification
|
|
| Number of closed shell electrons |
30 |
| Number of electrons in active shells |
5 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
15 |
| Number of active orbitals |
5 |
| Number of secondary orbitals |
97 |
| Spin quantum number |
1.5 |
| State symmetry |
1 |
| Total molecular charge |
1.00 |
Orbital specifications
|
|
| Symmetry species |
1 |
|
a |
| Frozen orbitals |
0 |
| Inactive orbitals |
15 |
| Active orbitals |
5
|
| RAS1 orbitals |
0 |
| RAS2 orbitals |
5
|
| RAS3 orbitals |
0 |
| Secondary orbitals |
97 |
| Deleted orbitals |
0 |
| Number of basis functions |
117 |
CI expansion specifications
|
|
| Number of determinants |
25 |
| Number of root(s) required |
1 |
| CI roots used / Weights |
|
| Highest root included in the CI |
1 |
| Root passed to geometry opt. |
1 |
Energies
| Root |
Total energy (au) |
∆E (eV) |
∆E (cm-1) |
| 1 |
-1338.174508 |
0.00 |
0 |
Wave functions / Weights of the most important CSFs
Natural Occupation numbers
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
CASPT2
Wave function specification
|
|
| Number of closed shell electrons |
16 |
| Number of electrons in active shells |
5 |
| Max number of holes in RAS1 space |
0 |
| Max nr of electrons in RAS3 space |
0 |
| Number of inactive orbitals |
8 |
| Number of active orbitals |
5 |
| Number of secondary orbitals |
97 |
| Spin quantum number |
1.5 |
| State symmetry |
1 |
| Total molecular charge |
1.00 |
Orbital specifications
|
|
| Symmetry species |
1 |
|
a |
| Frozen orbitals |
7 |
| Inactive orbitals |
8 |
| Active orbitals |
5
|
| Secondary orbitals |
97 |
| Deleted orbitals |
0 |
| Number of basis functions |
117 |
Electrostatic moments
Charge
Dipole moment [Debye]
Quadrupole moment [Debye**Ang]
Single-State CASPT2
| Root |
Total energy (au) |
∆E (eV) |
∆E (cm-1) |
Ref. Weight |
| 1 |
-1338.8731114590 |
0.00 |
0 |
0.86063 |
