UT theoretical chemistry code forum

Hi,
I found a way to include all electrons (i.e., core and valence) of my system in the cubefile (using the flag “fdensity” on cubegen), not only the valence electrons. Indeed, so far the problem was the cubefile related to valence charge density and the incorrect charge of K+ obtained by running ...

Thank you so much for spending your time to help me.
While I was trying to solve the incoherence in charge densities, I drew two simpler systems (PDBs annexed as .txt), one system with K+ (sysA.txt - 12 atoms) and the other one without K+ (sysB.txt - 11 atoms). The system is composed by one water ...

I really appreciate your taking the time.
Here the charge density files.

Thank you really much,
Elisa

Thank you Professor for your prompt reply.
As you suggested, I got Gaussian to print out the valence density, generating a new cube file. The command used is:
cubegen 0 MO=Valence filename.fchk valence_charge.cube 200 h
Then I have used the command you proposed me:
bader valence_charge.cube -ref ...

Hi to everybody,

I am trying to derive the partial charges of part of my system.
This latter, the one I am treating, is a pocket formed by a K+ ion (i.e. atom #84) coordinated by 2 carbonyl groups (i.e. atoms #13, #75) and 1 hydroxyl group (#31).

1) First, I performed a single-point calculation ...