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12:13 AM
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Q: How to know when to use an open-shell method for a molecule?

Zane BeckwithI feel like this is a really stupid question, and I've been ashamed to ask for a while... When I'm about to run some electronic structure calculation on a molecule, how do I know if I need to use an open-shell method (e.g. ROHF, UHF) as the first step in a correlated method like coupled cluster?...

 

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