UT theoretical chemistry code forum

Hi

I would like to compare charge densities of excited state and ground state calculations, but the bader program will assign different atomic volumes for ground and excited charge densities. Is there a simple way to enforce certain atomic volumes so the program simply sums up the charge in the given volumes? I am not sure if the -p sel_atom does the job, but if so what should be the format of the volume list? (I would like to use the volumes determined in a previous bader analysis)

Regards Thomas

Yes you can do this by using your ground state as a reference, from which the volumes are determined, and the excited state to add up the charge. To do this, use:

bader -ref ground_state_density excited_state_density

You can also use the -p atom_index or -p bader_index which will write a grid with a number at each lattice point indicating the atomic or bader volume index respectively. This is a good option if you want to use your own scripts and the bader volumes. But the first option is the simplest and seems to be exactly what you want.

Thanks!

This was exactly what I needed

BR
Thomas