Single Point Energies

Single-point energy calculations are the simplest run type in OpenQuantum. The program solves the SCF equations at a fixed geometry and reports the total energy, orbital energies, and (for post-HF methods) the correlation energy contribution.

The examples below cover:

• RHF / UHF / ROHF — Hartree–Fock for closed-shell, unrestricted, and restricted open-shell reference wavefunctions
• MP2 / CCSD(T) — Møller–Plesset perturbation theory and coupled-cluster correlation energies on top of a converged HF reference

Use the task: line to select the method and basis set. See the Keyword Reference for all available options.