Are there codes available for calculating Hirschfeld charges from VASP 6.2.1?
calculating Hirschfeld charges
Moderators: Global Moderator, Moderator
-
KWH
- Jr. Member
- Posts: 52
- Joined: Fri Feb 09, 2018 2:05 am
- License Nr.: 5-1063
-
ferenc_karsai
- Global Moderator
- Posts: 581
- Joined: Mon Nov 04, 2019 12:44 pm
Re: calculating Hirschfeld charges
Hirschfeld charges are available in VASP within the Tkatchenko-Scheffler method.
Please have a look at this site:
https://www.vasp.at/wiki/index.php/Tkat ... rtitioning
-
asrosen
- Newbie
- Posts: 27
- Joined: Wed Oct 18, 2023 4:51 pm
Re: calculating Hirschfeld charges
Non-iterative Hirshfeld charges can also be computed from AECCAR0/AECCAR2/CHGCAR files using Chargemol (https://sourceforge.net/projects/ddec/files/).