[CP2K-user] [CP2K:21868] Re: Partial Atomic Charge Calculation

[Konstantin Tokarev]

For example, attached input file calculates all three types of partial 
charges for an isolated C₂H₂ molecule with PBE functional and 6-31G(d,p) 
basis set. Some notable options are:
1) `&CELL` section defines fake cubic cell, and `&CENTER_COORDINATES` 
centers the molecule in it instead of using (0, 0, 0) as a center;
2) `PERIODIC NONE` has to be specified both in `&CELL` and `&POISSON` 
sections;
3) POISSON_SOLVER WAVELET is used, and `PREFERRED_FFT_LIBRARY FFTSG` is 
added to `&GLOBAL` because of that;
4) `&PRINT` in `&DFT` requests calculation of three types of charges;
5) `METHOD GAPW` and `BASIS_SET_FILE_NAME EMSL_BASIS_SETS` are required for 
using all-electron `BASIS_SET "6-31Gxx"` in atom `&KIND` sections.

воскресенье, 28 сентября 2025 г. в 12:39:35 UTC+3, 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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