[CP2K-user] Molecular oxygen multiplicity

Vladimir Rybkin rybk... at gmail.com
Mon Jul 20 10:18:51 UTC 2020

Dear Ajay,

I would take an even number O2 molecules and set multiplicity to zero: 
oxygen is normally not magnetized. However, the calculation should be 
spin-polarized (spin-unrestricted) to allow for bond breaking and spin 
contamination during the reaction.



понедельник, 20 июля 2020 г. в 02:41:47 UTC+2, mdsi... at gmail.com: 

> Hello
> I would like to model combustion of polymer by placing the polymer in a 
> box of oxygen.  How do I set the multiplicity?  For a single oxygen, it 
> would be a triplet but what do I do for more than one? Would two oxygens 
> have a multiplicity of 5?  Would 10 oxygens have a multiplicity of 21?  
> That doesn't seem right to me.
> Once an oxidation has taken place, there would be one less triplet oxygen 
> so starting the MD simulation as a high spin state also doesn't make 
> sense... 
> Any help would be appreciated.
> Thanks,
> Ajay 

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