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 b asis 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 f ull multielectron problem in the one-center scheme. Preliminary result s on H-2(+) and He photoionization are reported. (C) 1994 John Wiley & Sons, Inc.