After filling the non-diagonal elements and diagonalizing the resulting Fock matrix, the energies (eigenvalues) and wavefunctions (eigenvectors) of the valence orbitals are found.
This leads to the determination of more accurate structures and electronic properties, or in the case of ab initio methods, to somewhat faster convergence.
A closely similar method was used earlier by Hoffmann and William Lipscomb for studies of boron hydrides.
To overcome this weakness, several groups have suggested iterative schemes that depend on the atomic charge.
[11] This integration also enables visualization of band structures, total and projected density of states, and crystal orbital overlap/Hamilton populations (COOPs/COHPs).