The calculation of electron localization and delocalization indices at the Hartree – Fock , density functional and post-Hartree – Fock levels of theory

dðA; BÞ, as defined in the atoms in molecules theory, are a convenient tool for the analysis of molecular electronic structure from an electron-pair perspective. These indices can be calculated at any level of theory, provided that first-and second-order electron densities are available. In particular, calculations at the Hartree–Fock (HF) and configuration… CONTINUE READING