[CP2K-user] How to testify the production species are radicals or not, during the MD simulation.

Vladimir Rybkin rybk... at gmail.com
Mon Apr 6 13:39:04 UTC 2020

Dear Du,

in principle, population analysis will help, although Mulliken should be 
used with care. There are other options in CP2K as well, e.g. Hirshfeld, 
RESP. It may also be useful to print the spin density cube and analyse spin 
density distribution visually. 

It's not clear to me what the dissociation products are and which atoms in 
the output belong to them, but as far as I see, spin moments on all atoms 
are very small, i.e. there's no considerable spin polarisation. So, I would 
say you don't have radicals.



понедельник, 6 апреля 2020 г., 3:16:59 UTC+2 пользователь Du написал:
> Dear developers and users,
> Hello! I have a problem in my work, and I hope someone can give me some 
> guidance. My system is 40H2O + HSO5- + H+ + NGP, about 180 atoms. and I 
> focus on the HSO5- dissociation. Now the point is that I don't know whether 
> the dissociation product species are radicals or not. So I cut a piece of 
> the MD simulation when HSO5- gets dissociated, to do a single point energy 
> calculation in cp2k, with the mulliken polarization analysis. So my 
> question is, Can I figure out the species are radicals or not based on the 
> information in Mulliken polarization analysis? If it can, I attach the 
> Mulliken output profile, and I wonder how to use it? If not, What other 
> ways can I use to do it? 
> Thank you!
> Du 
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