Hi Psi4 community,
I was wondering if there was a way to obtain the orbital energies corresponding to each atom in a system and also verifying if adding them up would give the total energy of the system?
wfn.epsilon_a_subset("AO", "ACTIVE").print_out() which does print some floats with the length matching the total number of basis functions but they don’t seem to add up to the total SCF energy of the system…
Also there doesn’t seem to be a clear way to map these to the atoms of the molecule.
Appreciate any help I could get on this.