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

Du qq2855... at gmail.com
Wed Apr 15 01:39:58 UTC 2020

Dear Vladimir,

Thank you! 

Here is the thing, I want to simulate the SO4- radical and the OH- radical, 
in a bulk of 40 water molecules. I don't know whether cp2k recognize them 
as radicals or just ions
? As you mentioned, I've already set the UKS T in the input profile. 


在 2020年4月14日星期二 UTC+8下午6:54:02,Vladimir Rybkin写道:
> 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.
> Yours,
> Vladimir
> 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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