33 lines
1.2 KiB
Markdown
33 lines
1.2 KiB
Markdown
---
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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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The Electron Pair Localization Function is a function defined in the
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three-dimensional space. It measures the degree of pairing of electrons in a
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molecule, with an increasing value as the electron pairing increases. Therefore
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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](http://irpf90.ups-tlse.fr)
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- [EZFIO](http://gitlab.com/scemama/EZFIO)
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The source code can be downloaded [here](https://gitlab.com/scemama/eplf)
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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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