Implementation of the Hartree-Fock Equations for Periodic Systems

This chapter describes in detail a specific HF-CS approach for the calculation of the electronic structure of crystalline systems. Among the several options that can be adopted at each computational stage, the one that is presented is currently implemented in the program CRYSTAL (see section I.3a). CRYSTAL is still in rather rapid evolution, so some of the techniques here described will probably be improved in the near future. In any event, we shall indicate those topics where progress is expected to occur first.