[CP2K-user] Generate "Radius of gyration" from CP2K output files

[Vladimir Rybkin]

Dear Haibei,

this can't be done using ouputs, but it can be done using spin density 
cubes. I was using the locally-modified version of cubecruncher, which I 
could share. However, care must be taken since under periodic boundary 
conditions gyration radius is strictly speaking not defined: the trick is 
to center the spin density in the middle of the cell (also can be done by 
cubecruncher) and treat it as non-periodic. 

Actually, CP2K generates .wfn files, although I am not sure whether they 
are of the format needed for Multiwfn (probably not).

Yours sincerely,

Vladimir

воскресенье, 27 декабря 2020 г. в 09:05:00 UTC+1, ha... at gmail.com: 

> Hi everyone,
>
> I have a technical issue regarding with generating the "Radius of 
> gyration" of the spin density from maybe cube files of cp2k.
>
> The "Radius of gyration" of one electron basically indicates how much this 
> electron is spreading its density in the e.g. cystall. In fact, there are a 
> lot of cp2k related studies mentioned such information, yet I just donot 
> know where to find and how to calculate it from cp2k output files. 
>
> I konw "Multiwfn software" can do this but it needs files that 
> contain Gaussian type functions (GTFs) in the cube files.  
>
> So my question is do I have to write a code, or is there any software can 
> do this for me from any of cp2k output files?
>
> Thx in advance,
> Haibei
>
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