Multiconfigurational Methods

This lecture introduces multiconfigurational methods in quantum chemistry, starting with the Hartree-Fock equations and the mean-field approximation. It then explores the H₂ dissociation process using wave function flexibility, discusses electron correlation, n-electron expansions, FCI wave function, and cutting FCI costs. The lecture covers complete active space, multiconfigurational SCF, MCSCF solution, multireference methods, and the challenges faced in N₂ dissociation. It concludes with discussions on MBPT, CC methods, CASSCF, UHF reference, active space selection, and large-scale FCI approximations.