FERM3D: A finite element R-matrix electron molecule scattering code

Published: 15 January 2007| Version 1 | DOI: 10.17632/vjncvf7t3f.1
Stefano Tonzani


Abstract FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange, and polarization. The electrostatic term can be extracted directly from ab initio codes (GAUSSIAN 98 in the work described here), while th... Title of program: FERM3D Catalogue Id: ADYL_v1_0 Nature of problem Scattering of an electron from a complex polyatomic molecular target. Versions of this program held in the CPC repository in Mendeley Data ADYL_v1_0; FERM3D; 10.1016/j.cpc.2006.08.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Atomic Physics, Physical Chemistry, Molecular Physics, Computational Physics