[CP2K-user] Molecular oxygen multiplicity

MD Simulation mdsimula... at gmail.com
Mon Jul 20 00:41:46 UTC 2020


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.

Any help would be appreciated.

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