Localized molecular orbitals are calculated for S4N4 and used to choose the appropriate Lewis structure for the molecule.

Lipscomb's calculations continued to a detailed examination of partial bonding through "... theoretical studies of multicentered chemical bonds including both delocalized and localized molecular orbitals."

Localized molecular orbitals (LMO) are obtained by unitary transformation upon a set of canonical molecular orbitals (CMO).

Localized molecular orbitals are molecular orbitals which are concentrated in a limited spatial region of a molecule, for example a specific bond or a lone pair on a specific atom.

Non-interacting electrons are therefore typically described by Bloch waves, which correspond to the delocalized, symmetry adapted molecular orbitals used in molecules (while Wannier functions correspond to localized molecular orbitals).

Bonding orbitals formed from hybrid atomic orbitals may be considered as localized molecular orbitals, which can be formed from the delocalized orbitals of molecular orbital theory by an appropriate mathematical transformation.

The hybridisation of atoms in chemical bonds can be analyzed by considering localized molecular orbitals, for example using natural localized molecular orbitals in a natural bond orbital (NBO) scheme.