2002/05/31 by C. Katan, P. Rabiller, C. Lecomte +3
Physics and Astronomy · #physics.chem-ph #physics.comp-ph
published as J. Appl. Cryst. 36, pp65-73, 2003 · 25 pages, 9 figures
arxiv created 2003/02/24 · arxiv updated 2009/12/01
InteGriTy is a software package that performs topological analysis following AIM approach on electron densities given on 3D grids. Use of tricubic interpolation is made to get the density, its gradient and hessian matrix at any required position. Critical points and integrated atomic properties have been derived from theoretical densities calculated for the compounds NaCl and TTF-2,5Cl2BQ, thus covering the different kinds of chemical bonds: ionic, covalent, hydrogen bonds and other intermolecular contacts.