[DFTB-Plus-User] Bader Charge Analysis

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Sat Aug 22 06:54:30 CEST 2015


On Sat, Aug 22, 2015 at 4:47 AM, Ozan Dernek <ozandernek at gmail.com> wrote:

> file from the structures that I am working on , the minimum isovalue is
> always bigger than zero.


Dear Ozan,

As you understood, if you want to plot charge density then it will be
(should be) with all positive values. If you are plotting MOs or
spin-densities or "difference in charge densities" etc. then you will be
able to see a negative value in cube file. So, if you just would like to
see the charge density on an atom, I guess, you should get all positive
values.

Also, though I am not sure, something like taking the difference between
"full system's charge-density" and the "sum of charge-densities of all
atoms (except for the one where you would like to see the charge)" may give
you some hints about charge transfer from/to the atom of your interest (if
this is what you are looking for!).

HTH,
Sharma.

P.S.: If you are dealing with systems with high charge fluctuations and if
you haven't done the calculations with DFTB3, then my suggestion would be
to stick to DFTB3 than SCC-DFTB. I guess you might have already started
with DFTB3.











********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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