Re: Units of Charge Density Difference

dummy@example.com (sobereva) — Wed, 24 Mar 2021 00:11:54 +0000

The unit of your map (local integral curve) is already e/Bohr, you do not need to manually convert.

Units of Charge Density Difference

dummy@example.com (Ivan Stepluik) — Tue, 23 Mar 2021 19:22:00 +0000

Hi!
I calculated CDD for graphene-gold structure using 5-0-2-1-3 scheme (4.5.5 Plot difference map of electron density to study electron transfer of imidazole coordinated magnesium porphyrin Section in Tutorial).
Grid spacing in X,Y,Z is 0.289547 0.289547 0.289547 Bohr.

Then, by using the 13-18-Z-a scheme I calculated xy-integrated CDD curve (please see the attached image).
But I have some doubts about the interpretation of results of CDD analysis, especially units of CDD. I realize that I have plotted non-normalized CDD. How can I convert this non-normalized CDD to CDD in e/Bohr?

In one of previous topics, I found the information that 3D CDD at each point should be multiplied by differential element (i.e. dx*dy*dz, where dx/dy/dz are grid spacing in X/Y/Z direction). Then the unit of 3D CDD will be e/Bohr^3.
Should I use the normalized 3D CDD in e/Bohr^3 to calculate xy-integrated CDD curve in e/Bohr?

I would appreciate you help.
Thanks in advance.
Best regards,
Ivan