UT theoretical chemistry code forum

Dear experts and friends,

I am now going to calculate the total charge of an interfacial region. Is there any available script ready to use?

Thanks!

Jack

An integral of a surface density? No we have not implemented this. We are working on a representation of the surfaces, and could include the integration of surface charge if there was a good reason. What information can you gain from this?

Or am I not understanding your goal; do you want to specify some region between atoms and integrate the total charge in that region. If so, how is the region defined?