Bader Parameters (BCP, Energy Densities)

Bader charge density analysis

Moderator: moderators

Post Reply
Posts: 1
Joined: Thu May 14, 2015 12:08 pm

Bader Parameters (BCP, Energy Densities)

Post by tkraemer »

Hi all,

after reading some of the forum posts concerning bond critical points and their associated parameters, I was wondering
if it is now possible to perform such an analysis with bader? I am using CP2K which outputs a density cube file, and
this seems to work fine with bader. However, I am more interested in a complete Bader AIM analysis rather than volumes and
charges. Of course I could resort to the software usually employed in such studies, but I found the idea of using the density
from a periodic DFT calculation quite appealing. If this feature is currently not available, is there any progress on the development
and a release in foreseeable future? I know that these things take time to implement, I am just curious if there is something
happening in this direction?

Thanks for your help

Post Reply