lcpq-codes/content/eplf/_index.md

The Electron Pair Localization Function is a function defined in the three-dimensional space. It measures the degree of pairing of electrons in a molecule, with an increasing value as the electron pairing increases. Therefore chemical bonds, core domains and lone pairs can be visualized.

Example

Download

The following packages are needed: - IRPF90 - EZFIO

The source code can be downloaded here

Related Papers

Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data

A. Scemama, P. Chaquin, M. Caffarel, J. Chem. Phys., vol 121, pp. 1725-1735 (2004).

Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods : a new tool for chemical interpretation

A. Scemama, M. Caffarel, R. Chaudret, J.-P. Piquemal, J. Chem. Theory Comput. vol. 7 (3), pp. 618–624 (2011).