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

Vladimir Rybkin rybk... at gmail.com
Mon Apr 20 15:20:17 UTC 2020

Dear Du,

it's a matter of trial and error and finding the right combination of total 
charge and spin. To me it's not clear what OH- is. OH* is a radical, 
hydronium, on the other hand, has a closed shell. SO4- is also a strange 
beast. If you set total spin to 2 and charge to -2, you'll likely get OH* 
and SO4(2-). There is an option to play with the guess:




среда, 15 апреля 2020 г., 3:39:58 UTC+2 пользователь Du написал:
> 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. 
> Yours,
> Du
> 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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