Dear PSI4 user:
I try to calculate 101Ru and 106Ru electronic structures by DBOC on PSI4, but hardly find information about define isotopes, how to define it? and what keywords will be used? please give me very information which you consider, thank you in advance!
Unfortunately we don’t have DBOC corrections in Psi4 yet. They are implemented in the older Psi3 package. When we finish up the infrastructure needed for analytic Hessians, we’ll be adding the DBOC capability to Psi4.
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Has this happened yet?
No. We have RHF and UHF hessians now, but DBOC hasn’t been implemented yet, and I’m not aware of any developers who plan to. It may still be added, but I couldn’t tell you when or by whom.
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