multiplicity problem in open-shell dft

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Forum >> NWChem's corner >> Running NWChem >> multiplicity problem in open-shell dft

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12:55:11 AM PST - Mon, Dec 1st 2014
Your structure looks very wrong for something realistic. Fix this and your problem will ikely go away. The nitrogens have 2 bonds, the carbons are somewhat carbene like. I think you need to addmore hydrogens to properly saturate the structures, if that is the intent.


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