Print out the results of QTAIM

[Yuan Li]

Hi everyone,

I was wondering is it possible to perform quantum theory of atoms in molecules (QTAIM) analysis based on CHGCAR with Bader code? And how to print out these information, for example, bond critical-point topological electron density, Laplacian, electronic energy density, etc,?

Thanks in advance!

[wc5879]

bader -cp CHGCAR_sum

This will find the CPs for you together with info written in CPFU00.dat
It will tell you if the analysis passed/failed for a crystal/molecule system.