[CP2K-user] How to calculate the MD simulation containing the radical.

Vladimir Rybkin rybk... at gmail.com
Tue Apr 14 10:54:02 UTC 2020

Dear Du,

if both radicals are doublet and the product is singlet you should set 
total spin to 0 while keeping UKS true. This should work automatically.



понедельник, 13 апреля 2020 г., 14:25:56 UTC+2 пользователь Du написал:
> Hello All,
> I have some doubts about the MD simulation, when both the reactant are 
> radical, is there any special parameter should be set in the input profile? 
> or Can cp2k recognize the radical species automatically?
> Thanks!
> Du
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