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

Du qq2855... at gmail.com
Mon Apr 6 01:13:05 UTC 2020

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!




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