charge calculation on atom using cp2k

[shamimul Ahsan]

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

[Thomas Kühne]

Dear Shamimul Ahsan, 

the easiest are to print Hirschfeld charges, or those of a Mulliken population analysis via: 

CP2K_INPUT / FORCE_EVAL / DFT / PRINT / HIRSHFELD

CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MULLIKEN

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 / FORCE_EVAL / DFT / PRINT / CHARGEMOL

Best, 

Thomas Kühne

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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...@upb.de

+49/(0)5251/60-5726