Author Topic: Finding a singlett diradical ground state  (Read 2442 times)

QuantumDude

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Finding a singlett diradical ground state
« on: December 09, 2011, 02:40:12 pm »
Hello,

I'm working on a reaction mechanism, involving a cobalt complex as the active reagent. For the last days I was trying to find a way to determine wether my calculated molecules posses a singlett diradical ground state. I'm not sure how to do that. Is it necessary to create the desired orbital occupation "by hand", populating each orbital after eht or is it possible to find such ground-states using a UHF singlett calculation with $fermi switched on? If yes, which settings would be recommended in the fermi dialog?

Thanks in advance