Spin contamination
Clicked A Few Times
3:27:30 PM PDT - Fri, Oct 21st 2011
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.

Forum Regular
12:05:40 PM PDT - Tue, Oct 25th 2011
Hi,

How much greater than 0.75 is the spin-contamination ? Can you send me your input file ?

Thanks.

Best,
-Niri

niri.govind@pnnl.gov


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