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


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  • Guest -
11:44:34 PM PST - Wed, Jan 4th 2012
Dear Bert,
There is a link on how to calculate the open shell singlet state of ozone using Gaussian.
http://www.cup.uni-muenchen.de/ch/compchem/energy/stability.html
I just followed the procedure of website.
And I think the symmetry is in the Gaussian calculation.
Thanks and regards