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

[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]

We do not (yet) report the bond critical points.

[hatuey]

Thank you!

Regards,

Hatuey