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Expressions are presented for the analytical energy derivatives of the ligand field stabilisation energy (LFSE) within the angular overlap model formalism. In addition to the s-bonding contributions already incorporated in the ligand field molecular mechanics (LFMM) code, explicit contributions from p-bonding and d-s mixing have been added. Illustrative LFMM parameters are developed for planar [CuCl 4 ] 2À and tetragonal octahedral [CuCl 6 ] 4À to demonstrate that it is now possible to reproduce to high accuracy both the structures and the associated d-d transition energies.

We present a derivation of the partial-wave expansions of the exact, time-independent, single-particle Green function for an arbitrary potential taken from a wide class typical of atomic and molecular systems, whose expansion in spherical harmonics about some point is given. The Green-function expansions are expressed in terms of matrix solutions, one regular at the origin and one at infinity, of the coupled radial Schrödinger equations related to that potential, and a constant, Wronskian-type matrix constructed from them. Expansions are developed for both positive energies, relevant to scattering states, and negative energies, where we elucidate the mathematical condition for bound states.

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