UT theoretical chemistry code forum

Dear Sir,

Could you please tell me how to get the radii of spheres for individual atoms in a unit cell over which charge integration is carried out in obtaining Bader charges? Are they fixed for a given system or what is the criterion set in evaluating charges accurately? Is there a way to modify the radii of individual atoms according to our requirements, while calculating charges, to compare the result with already published ones?

Do the atomic volumes specified for each atom in ACF.dat file have any correspondence with the radii of integration for charge calculation?

Thanks in Advance,
Best Regards,
Phani Kanth

There are no integration spheres in the Bader analysis. That is one of the strengths of the method; the Bader volumes are determined by surfaces of charge density minima instead of an arbitrary radius.