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

[Vladimir Rybkin]

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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200414/1c8ba0ab/attachment.htm>