FNO-CCSD(T) for UHF reference

#1

Hi everyone,

The FNO-CCSD(T) method is only implemented for RHF reference, as far as I can see. I’d like to do a UHF-based FNO-CCSD(T) calculations. So my questions are:

  1. Can I get UHF-MP2 NOs from Psi4?
  2. If I give the conventional CCSD(T) code a reference wavefunction with the appropriate NOs, will it compute FNO-CCSD(T)? Do I need to semicanonicalize the NOs myself beforehand?

All the best,

Jerome

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