My Community • calculating Hirschfeld charges

Page 1 of 1

calculating Hirschfeld charges

Posted: Tue Feb 25, 2025 11:34 pm

by KWH

Are there codes available for calculating Hirschfeld charges from VASP 6.2.1?

Re: calculating Hirschfeld charges

Posted: Wed Feb 26, 2025 9:28 am

by ferenc_karsai

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

Re: calculating Hirschfeld charges

Posted: Thu Mar 06, 2025 2:38 am

by asrosen

Non-iterative Hirshfeld charges can also be computed from AECCAR0/AECCAR2/CHGCAR files using Chargemol (https://sourceforge.net/projects/ddec/files/).