Dear DMol3 users and developers,

I have a  question regarding setting up the multiplicity in odd electron system.

Currently I tried to calculate single N atom doped graphene which contains odd electron. To be specific I have performed geometry optimization with multiplicity as auto and doublet. The auto case was calculated to be more stable than doublet case in energy. However, for doublet case, spin splitting was observed, that is, electrons appear as majority and minority spin in band structure. For auto case, no spin splitting was observed in band structure.

So my question is that, for this situation, how should I setup the multiplicity (MS V5.5)?

I would be grateful for your comments and suggestion.

Thanks in advance,