https://mazziotti.uchicago.edu/qcdictionary/l_terms/localized_mo/index.html Localized molecular orbitals (LMOs) are an alternative representation of the occupied molecular orbitals obtained from an electronic structure calculation. They are generated by applying a unitary transformation to a chosen set of molecular orbitals, typically the occupied Hartree-Fock orbitals, without changing the occupied orbital subspace. Hugo en-us