Non-Empirical Molecular Orbital Theory for Molecular Crystals

The theory discussed in these lectures is based on single determinant SCF (Self-Consistent-Field) molecular orbital theory. It differs from the conventional tight binding approach only in the method used to solve the crystal SCF matrix equation. The usual approach (1,2) is to factorize the crystal Fock operator by the introduction of translational symmetry adapted basis functions. This procedure is relatively straightforward and works well for …