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:
- Can I get UHF-MP2 NOs from Psi4?
- 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,