I am not sure if RKS/UKS needed to be present as keyword in the ORCA input file for DFT calculation. For example, is
RKS B3LYP equivalent to B3LYP (by default)?
UKS B3LYP equivalent to UB3LYP (by default)?
You are correct. B3LYP is equivalent to RKS B3LYP provided you have a closed-shell system and it is equivalent to UKS B3LYP in the case of an open-shell system.
UKS could be required in the case that system behaves as an open-shell singlet, e.g. diradicals.
Hi all,
I agree with Arup Sarkar. However, it would be easier to use some input generator for these purposes, rather than writing input files from scratch.
You can check our web application for generating input files for ORCA modeling package. You may find it on the https://atomistica.online website.
Laszlo Nemes, if I remember well, in Gaussian it would be RB3LYP or UB3LYP, for restricted and unrestricted SCF calculations, respectively.
All the best,
Stevan
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