Analysis of the space correlation factors in a MCSCF representation of LiH and Li₂ molecules

Abstract

Abstract The space correlation factor is studied in LiH and Li 2 molecules, using MCSCF wave‐functions. The shape of the Fermi hole is related to the localization of molecular space orbitals, while the Coulomb hole study indicates the importance of symmetry properties of the molecular orbitals involved in excited configurations for the representation of the electronic correlation inside the chemical bond.