| 3:27:30 PM PDT - Fri, Oct 21st 2011 |
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I am pretty new to NWchem, and my last two jobs optimizing fluorinated vanadylnapthalocyanine had bad spin contamination (greater than 0.7500) and I am not entirely sure how to fix this. Any suggestions?
I am using 6-311g for all atoms except vanadium, which is using 6-31g*, and my functional is pbe0. I am planning to move on from these to more complicated sets, but I would like to figure out this spin contamination problem first.
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