Fitting Continuum Wave Functions with Complex Gaussians
Abstract
Synopsis One particle atomic and molecular bound functions can be easily fitted with a set of real Gaussian type orbitals (r-GTOs). Here we explore how continuum wave functions such as Bessel, Coulomb or generalized Sturmian functions can be represented by a set of real or complex Gaussian type orbitals (c-GTOs) that can, ultimately, enter a molecular scattering calculation.