Band structures by the maximum overlap symmetry molecular orbital method

It is shown that the maximum overlap symmetry molecular orbital (MOSMO) procedure can be employed to construct the crystal orbitals and study the band structures by using the Bloch function basis set. The concrete MOSMO calculations on the extended Hiickel molecular orbital (EHMO) approximation level using Bloch functions for some organic polymers and graphite show that the calculated band gaps are close to those worked out by using the ordinary linear combination of atomic orbitals (LCAO) method if the same parameterization is adopted. Because the MOSMO procedure is more easily performed than the ordinary LCAO procedure, the MOSMO calculation using Bloch functions may be feasible in large systems.