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


Click here for full thread
  • Guest -
Dear Bert,
I have tried "set mixang 30" to "set mixang 100", but failed to get the open shell singlet state of O3.
I also tried to combine "set mixang 30" with reading vectors from triplet, but still failed. The final result always leads to the close shell singlet state.
I have put in the input information of mine above.
Have you tried ozone before and successful? If you were successful, can you paste your input file for me?
Thanks a lot!