<< bond critical point density, ellipticity and bonding >>

Bader charge density analysis

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hatuey
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Joined: Wed Dec 12, 2012 10:49 pm

<< bond critical point density, ellipticity and bonding >>

Post by hatuey »

Hello all,

Reading the book "Chemical Bonding and Molecular Geometry: From Lewis to Electron Densities" by Ronald J. Gillespie & Paul L. A. Popelier, I found that from the AIM analyses it is possible to determine the bond critical point density, ellipticity and bonding from the electron density and use them to characterize the bond between to atoms in a molecule.

1-) Is it possible to get this information (bond critical point density, ellipticity and bonding) from the Bader program? If yes, how?
2-) If no, Is there another program that can do that type of analyses?

I am using SIESTA to calculate the electron density of my system (the output can be a cube file).

Best regards,

Hatuey
graeme
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Re: << bond critical point density, ellipticity and bonding

Post by graeme »

We do not (yet) report the bond critical points.
hatuey
Posts: 2
Joined: Wed Dec 12, 2012 10:49 pm

Re: << bond critical point density, ellipticity and bonding

Post by hatuey »

Thank you!

Regards,

Hatuey
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