CUBIC-GRID GAUSSIAN-BASIS SETS FOR ELECTRON-SCATTERING CALCULATIONS .2. MATRIX-ELEMENTS

In this article, we report an efficient computational procedure for electron scattering matrix elements in the previously developed cubic-grid Gaussian basis sets. The Green function matrix elements derived for the cubic-grid basis set are simpler and easier to calculate than are those available in the literature for conventional Gaussian basis sets. Special features of the cubic-grid basis sets may also be exploited for a very efficient computation of Coulomb and exchange integrals. Inelastic scattering amplitudes for vibrational excitations may be efficiently calculated in the harmonic approximation by numerical differentiation of the T-matrix elements. (C) 1995 John Wiley & Sons, Inc.