I would assume you find the same spin-contamination when you do not include solvation. Removing spin-contamination requires a ROHF calculation instead of a UHF. See http://nwchemgit.github.io/index.php/Release61:Density_Functional_Theory_for_Molecules#CGMIN... for details. This only works for NWChem 6.1 and beyond.
Effectively, you need to add
cgmin
rodft
to the DFT input block.
Bert
[QUOTE=Mddabbler Jul 18th 1:54 pm]
i want to calculate the solvation free energy of some transition metal compound at b3lyp/6-31G*. The calculation gives a value that shows a spin contamination higher than 10%. Can somebody help me on how shall I deal with this condition? please...
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