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Spin purification
kaushik hatua
kaushikchemhatua@gmail.com
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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Mon Jan 19 '15 11:53am
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