[CP2K-user] [CP2K:21867] Re: Partial Atomic Charge Calculation

[Konstantin Tokarev]

Hello,

CP2K supports Mulliken, Hirshfeld and Löwdin population analysis. The 
former two are enabled by default at PRINT_LEVEL MEDIUM, however it's 
possible to enable or disable them explicitly via respective options in the 
input file, e.g. FORCE_EVAL/DFT/PRINT/MULLIKEN and so on. See the manual 
[1] for more details.

If you want to compare results with other software like Gaussian, make sure 
you are using the same kind of population analysis, and other conditions of 
the calculation are the same. E.g. if you calculate isolated molecule in 
vacuum, make sure the you define it in CP2K as a non-periodic system, and 
you use the same DFT functional and the same (probably all-electron) basis 
set in both programs.

[1] https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html

суббота, 27 сентября 2025 г. в 14:20:28 UTC+3, Maryam Bahrami: 

Dear all
I am new to cp2k. I want to compute the partial atomic charges on amino 
acid  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.
please help me how to compute charge on atoms by CP2K.
Thanks

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