[CP2K-user] What is a "charged system" in the context of a polarization calculation?
JN436
sf1... at gmail.com
Tue Apr 6 13:23:56 UTC 2021
I calculated dipole moments without specifying a "reference point" and
would now like to find out if I need to redo them with a reference point.
According to a previous post
(https://lists.cp2k.org/archives/cp2k-user/2018-July/010536.html), my
approach should be correct if my system is not charged. This may be a
simple concept but I don't understand what it means.
If the system is 32 H2O (for example), then it is charge-neutral. What if
some of the water dissociates or I add a negatively charged ion and a
positively charged ion? The system will still be charge-neutral overall,
but locally, it won't be. Can anyone explain whether to use a reference
point and which one would be correct in such a situation? Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210406/89544697/attachment.htm>
More information about the CP2K-user
mailing list