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Web page : https://sourceforge.net/projects/eplf/
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.
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The following packages are needed: - IRPF90 - EZFIO
The latest version can be downloaded here.
People involved
- Michel Caffarel
- Yann Garniron
- Anthony Scemama
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).