[CP2K-user] [CP2K:16872] charge calculation on atom using cp2k

[Thomas Kühne]

Dear Shamimul Ahsan, 

the easiest are to print Hirschfeld charges, or those of a Mulliken population analysis via: 
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / HIRSHFELD <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/HIRSHFELD.html>
CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / MULLIKEN <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html>

However, particular appealing (in my opinion) are DDEC6 charges that can be computed 
using Chargemol, for which you need to print a wax file via
 CP2K_INPUT <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / CHARGEMOL <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/CHARGEMOL.html>

Best, 
Thomas Kühne

> Am 20.04.2022 um 12:36 schrieb shamimul Ahsan <shamimul1234 at gmail.com>:
> 
> Hi cp2k user
> I am new to cp2k. I want to compute the charges on atom of water molecule using cp2k. Is the charge computed from cp2k accurate like computed from Gaussian software? Is it possible to compute accurate charge using cp2k? Please let me know.
> 
> With regards
> Shamimul Ahsan
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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