=== Energy Summary ===
Total Energy: -1.116717501234 Hartree
Electronic Energy: -1.830717501234 Hartree
Nuclear Repulsion Energy: 0.714000000000 Hartree
SCF Converged: Yes
Iterations: 10
Final ΔP (RMS): 1.00e-10
| Field | Description |
|---|
| Total Energy | Total HF energy (electronic + nuclear) |
| Electronic Energy | Expectation value of electronic Hamiltonian |
| Nuclear Repulsion Energy | Classical Coulomb repulsion between nuclei |
| SCF Converged | Whether SCF reached convergence criteria |
| Iterations | Number of SCF cycles |
| Final ΔP (RMS) | Root-mean-square density matrix change |
- All energies in Hartree (1 Hartree = 27.211386245988 eV)
- Nuclear repulsion is computed from geometry and atomic numbers
- For UHF, separate α/β electronic energies are printed
- For correlated methods (MP2, CCSD(T)), correlation energy is shown separately