Are there codes available for calculating Hirschfeld charges from VASP 6.2.1?
calculating Hirschfeld charges
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KWH
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ferenc_karsai
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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
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asrosen
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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/).