CONTINUUM WAVE FUNCTIONS BY LEAST-SQUARES SCHEME IN A B-SPLINE BASIS : MULTICENTER AND MULTIELECTRON FORMULATIONS

Application of a purely algebraic least-squares approach in a spline basis to the determination of continuum orbitals in the single-electron molecular case illustrates the excellent numerical properties of the method. Initial work based on a single-center expansion is extended to an LCAO formulation within a single-particle Hamiltonian and to the full multielectron problem in the one-center scheme. Preliminary results on H and He photoionization are reported. © 1994 John Wiley & Sons, Inc.