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Theoretical Electron Density Visualizer

By Baudilio Tejerina

Northwestern University

TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

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Version 1.5 - published on 24 Jun 2013

doi:10.4231/D3F18SF3B cite this

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Electron Density of Cp2Zr molecule (WFN: ROMP2; State: 3-B1) . Laplacian of the electron density of Cp2Zr (WFN: ROMP2; State: 3-B1) showing the valence shell charge concentration.

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Abstract

TEDVis is intended to assist in the interpretation of molecular wave functions by calculating derived magnitudes and fields associated to the electron density (ED). In the current version, TEDVis is able to calculate and display 3D plots of the molecular ED, the Laplacian, and the energy densities kinetic (G) and potential (V).

References

Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press, 1994.

Cite this work

Researchers should cite this work as follows:

  • Baudilio Tejerina (2013), "Theoretical Electron Density Visualizer," https://nanohub.org/resources/tedvis. (DOI: 10.4231/D3F18SF3B).

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