35 lines
1.3 KiB
Markdown
35 lines
1.3 KiB
Markdown
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---
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title: "EPLF"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Web page : https://sourceforge.net/projects/eplf/
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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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## Download
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The following packages are needed:
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- [IRPF90](https://www.lcpq.ups-tlse.fr/codes/irpf90/)
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- [EZFIO](https://www.lcpq.ups-tlse.fr/codes/ezfio/)
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The latest version can be downloaded [here](http://sourceforge.net/projects/eplf/files/latest).
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## People involved
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- Michel Caffarel
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- Yann Garniron
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- Anthony Scemama
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## Related Papers
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[Electron pair localization function, a practical tool to visualize electron localization in molecules from quantum Monte Carlo data](http://dx.doi.org/10.1063/1.1765098)
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A. Scemama, P. Chaquin, M. Caffarel, J. Chem. Phys., vol 121, pp. 1725-1735 (2004).
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[Electron Pair Localization Function (EPLF) for Density Functional Theory and ab initio wave function-based methods : a new tool for chemical interpretation](http://pubs.acs.org/doi/abs/10.1021/ct1005938)
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A. Scemama, M. Caffarel, R. Chaudret, J.-P. Piquemal, J. Chem. Theory Comput. vol. 7 (3), pp. 618–624 (2011).
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