Relevant and Irrelevant Symmetry Components. Are the Bloch Energy Bands the Best One‐Electron Functions?

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Abstract
The non‐diagonal elements of inter‐electronic repulsion make one‐electron orbital configurations particularly inadequate if the orbitals have been selected with respect to irrelevant symmetry components. An example of the latter are the symmetry elements determined by atoms which are at such large distances that they have little influence on the one‐electron energies. It is suggested that the translational symmetry which gives the band structure is often irrelevant in this sense. Localized molecular orbitals in clusters of a few atoms are considered to be often more satisfactory.