Search found 5 matches

by Elisa
Mon Sep 11, 2017 11:21 am
Forum: Bader
Topic: Problem in deriving charges from ACF.dat
Replies: 8
Views: 27452

Re: Problem in deriving charges from ACF.dat

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 'B...
by Elisa
Wed Aug 09, 2017 2:00 pm
Forum: Bader
Topic: Problem in deriving charges from ACF.dat
Replies: 8
Views: 27452

Re: Problem in deriving charges from ACF.dat

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 mo...
by Elisa
Mon Aug 07, 2017 4:02 pm
Forum: Bader
Topic: Problem in deriving charges from ACF.dat
Replies: 8
Views: 27452

Re: Problem in deriving charges from ACF.dat

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

Thank you really much,
Elisa
by Elisa
Mon Aug 07, 2017 8:19 am
Forum: Bader
Topic: Problem in deriving charges from ACF.dat
Replies: 8
Views: 27452

Re: Problem in deriving charges from ACF.dat

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 tot...
by Elisa
Thu Aug 03, 2017 1:17 pm
Forum: Bader
Topic: Problem in deriving charges from ACF.dat
Replies: 8
Views: 27452

Problem in deriving charges from ACF.dat

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 usin...