Fig. 2. Schematic showing the steps of the Linear Combination of Atomic Orbitals (LCAO) method. Halide p orbitals are used to form symmetry adapted linear combinations (SALCs), which are propagated through three-dimensions to form halide-only Bloch waves. Metal orbitals are then introduced to evaluate band dispersion. Only σ bonds are considered here. See ESI† for consideration of π bonds.
