ABSTRACT
Electron localization function (ELF) is a term used to measure the Pauli repulsion, i.e., which is the probability for an electron to be in the neighborhood of another electron which has the same spin. The concept of spatial localized electrons has been in the center of attention for scientists. The solids present different bonding types, as a result of numerous atom-atom contacts and high coordination index, their characterization being more difficult compared to the molecular class. The newly developed program have as input an all-electron crystalline wave function, and performs different tasks related to ELF. The ELF can be analyzed using its graphical representation such as 2D-cut, due to the fact that is not an easy task to visualize a 3D function. This method implies displaying several plots, the condense information being determined by determining the salient feature.
