4 months 1 week ago #1255 by vvp
UKS/UCCSD(T) was created by vvp

The using of Kohn-Sham DFT orbitals for CCSD(T) calculations is quite a common approach today. I wonder whether it is possible in MRCC to perform UCC calculations by using UKS DFT orbitals, rather UHF ones. If so, could you please consult me on how to perform such calculation? 

Thank you in advance!

With best regards, 

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