Computational tools for the electron localization function topological analysis

The algorithms used to generate three-dimensional grids of the electron localization function ELF, to assign the data points to basins and to perform the integration of the one-electron density and of the pair functions over the basins are described. These algorithms take advantage of the factorization of the Cartesian Gaussian functions which enables to compute heavy CPU-consuming intermediates in external short loops. The performances of these algorithm, i.e., speed vs. accuracy are discussed. (C) 1999 Elsevier Science Ltd. All rights reserved.