Why are Post Hartree-Fock Methods Important in Catalysis?
Catalysis involves complex reactions and intermediates where electron correlation plays a significant role. Post Hartree-Fock methods, such as Configuration Interaction (CI), Coupled Cluster (CC), and Møller-Plesset Perturbation Theory (MP2), provide a more accurate description of these systems. Understanding the electronic structure in detail helps in designing better catalysts and optimizing reaction pathways.
