Molecular t-matrices for low-energy electron diffraction (TMOL v1.1)*1

Blancorey, M., Andres, P., Held, G. and King, D. (2004) Molecular t-matrices for low-energy electron diffraction (TMOL v1.1)*1. Computer Physics Communications, 161 (3). pp. 166-178. ISSN 0010-4655 doi: 10.1016/j.cpc.2004.05.003

Abstract/Summary

We describe a FORTRAN-90 program that computes scattering t-matrices for a molecule. These can be used in a Low-Energy Electron Diffraction program to solve the molecular structural problem very efficiently. The intramolecular multiple scattering is computed within a Dyson-like approach, using free space Green propagators in a basis of spherical waves. The advantage of this approach is related to exploiting the chemical identity of the molecule, and to the simplicity to translate and rotate these t-matrices without performing a new multiple-scattering calculation for each configuration. FORTRAN-90 routines for rotating the resulting t-matrices using Wigner matrices are also provided.