[CP2K-user] Molecular oxygen multiplicity
MD Simulation
mdsimula... at gmail.com
Mon Jul 20 00:41:46 UTC 2020
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.
Any help would be appreciated.
Thanks,
Ajay
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