UT theoretical chemistry code forum

Dear Professor Graeme, As you suggested, I ran the bader code for MgO with 4 Mg and and 4 O atoms in the supercell with the option -p atom_index. The output was a file with the name Atindex.dat. The file structure was similar to the original charge density with the only difference that there were ...

Hello Everyone,

Is it possible to get the coordinates of the points assigned to a maxima while performing bader charge analysis.

Dear Professor Graeme, I believe the above illustration is a 2-d curve where charge density peaks along different directions with respect to the two atoms. Or is it a graph where y-axis is charge density maxima and x-axis is distance. I'm asking this because you said the maxima curve should pass ...

Dear Professor Graeme,

Thanks for your reply and advice. I still do not get why charge density is maximum near the atomic cores. I would be really thankful if you explain that.

[attachment=0]bader_illustrator.jpg[/attachment]

Hello Everyone,

The attached image shows the image of the surface of maximum charge density for O2 molecule. My question is, 1. Is it the same as bader surface 2.How to trace this curve given charge density file for O2 molecule

Hello Professor Graeme and Daniella, Thanks for replying. I have charge density file for O2 molecule. Here is the Google drive link. https://drive.google.com/a/smail.iitm.ac.in/file/d/12CWGaS2SfWAduXSkAoTJgfThQqZdybC-/view?usp=drivesdk Also the kind of surface I'm looking isnt isosurface at constant ...

Hello Everyone out there, The bader code when run gives bader volume as one of the output. So there must be a 3d surface associated with it right. I tried tracing out the surface but my algorithm was too primitive. So my question is, is there a way to actually visualise the bader surfaces that ...