spin contamination in cosmo

Just Got Here	6:54:29 AM PDT - Wed, Jul 18th 2012 yahoo 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...

Forum Vet	1:11:59 PM PDT - Wed, Jul 18th 2012 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...

Just Got Here	3:38:42 PM PDT - Wed, Jul 18th 2012 During optimization at b3lyp/6-31G(d), the spin contamination is tolerable. It is below 10%. The spin contamination only became a problem when I introduced solvation using vdW radius scaled by 1.2. Thank you Bert.

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