Several post Hartree-Fock methods are commonly used in catalysis research:
Configuration Interaction (CI): This method considers all possible electronic configurations of a molecule, allowing for a more accurate description of excited states. Møller-Plesset Perturbation Theory (MP2, MP3, etc.): These methods provide a systematic way to include electron correlation by perturbatively correcting the Hartree-Fock energy. Coupled-Cluster (CC) Theory: Particularly CCSD(T) (Coupled-Cluster with Single, Double, and perturbative Triple excitations) is known for its high accuracy in predicting molecular properties. Multi-Reference Methods: Such as Complete Active Space Self-Consistent Field (CASSCF) and Multi-Reference Configuration Interaction (MRCI), which are particularly useful for systems with near-degenerate electronic states.
