Post Hartree-Fock

• Preliminaries
• Møller–Plesset Perturbation Theory
• Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2
• Low-scaling post Hartree-Fock

Post-Hartree-Fock methods in CP2K add wavefunction-based correlation, quasiparticle, or response corrections on top of a converged reference calculation. The reference is usually Hartree-Fock, a hybrid functional, or semilocal DFT, depending on the target method and property.

Start with the preliminaries page when setting up MP2, RPA, or related methods. It explains the common choices for primary and RI basis sets, pseudopotentials, reference orbitals, memory layout, and GPW-based integral grids. The method-specific pages then cover canonical and RI-MP2, RPA and SOS-MP2, and the low-scaling implementations for larger systems.

These methods are considerably more expensive than semilocal DFT. For production work, converge the reference calculation first, then check basis-set size, auxiliary basis or auto-generated RI basis settings, quadrature parameters, and memory distribution.