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Re: Spin purification

Alex Granovsky
gran@classic.chem.msu.su

There is no such option in Firefly at present.

Kind regards,
Alex Granovsky



On Mon Jan 19 '15 11:53am, kaushik hatua wrote
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>its well known that UHF wave function suffers from spin contamination. Thus one can consider ROHF wave function. However it suffers from convergence problem. So my query is, is there any option to remove the spin contamination from UHF wave function prior to natural orbital calculation. Gaussian has this option.

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