=== Orbital Energies ===
MO Energy (Hartree) Occupancy
------------------------------------
1 -0.5782013560 2 (HOMO)
2 0.6714142857 0 (LUMO)
HOMO-LUMO Gap: 1.249616 Hartree (34.0044 eV)
| Field | Description |
|---|
| MO | Molecular orbital index |
| Energy (Hartree) | Orbital energy in Hartree |
| Occupancy | 2 (doubly occupied), 1 (singly occupied), 0 (virtual) |
- HOMO = Highest Occupied Molecular Orbital
- LUMO = Lowest Unoccupied Molecular Orbital
- For UHF, separate α and β orbital energy tables are printed
- At QC-SCF convergence, pseudocanonicalization produces canonical-like
orbital energies required for post-HF (MP2, CCSD(T))
- For correlated methods, canonical orbital energies from the HF reference are used