Molecular t-matrices for low-energy electron diffraction (TMOL v1.1)*1Blancorey, 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 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1016/j.cpc.2004.05.003 Abstract/SummaryWe 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.
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