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

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6:14:08 PM PST - Thu, Jan 5th 2012
I'm interested in your results, so I know what state you are looking at. Can you send me a copy out your Gaussian output with the HOMO and LUMO for both the alpha and beta orbitals of this biradical? And, can you double check if you are using point group symmetry, and which point group. Thanks, Bert Quote: Jan 5th 6:44 am 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