How to get the open shell singlet state (singlet biradical) of ozone (O3)


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1:03:28 AM PST - Thu, Jan 12th 2012
Quote:Niri Jan 10th 1:08 am
Hi,

You will get <S2> = 0.5719 with Edo's input files. These are with B3LYP.
I am curious how you got <S2>=0.414265 with Gaussian. Did you use pure HF ?

Cheers,
-Niri



With gaussian, you can use stable=opt in the input file, then the software automatically find the open shell singlet state.