I want to perform energy decomposition analysis for some Hydrogen bonded complexes. I came to know that ORCA and Psi4 allows EDA-NOCV an SAPT(0,2,3) respectively. But I do not know which one would be better, and how to perform them.
SAPT(O) is an amazing tool for partitioning the interaction energies, it yields meaningful values and data. ETS-NOCV is also very good for partitioning the interaction energy, but it does it in a much different way, it yields values that correspond more to the orbital interactions, and more so the sigma and pi orbital mixing (although orca will not partition more than just the overall orbital mixing). ETS-NOCV is really good for giving qualitative orbital pictures for electron donation and back-donation. For hydrogen bonding, i'd suggest SAPT