I am interested in checking with some criteria (like the expected value of r^2 or Natural Transition Orbitals) the character (valence, Rydberg or mixed) of an excited state calculated with EOM-CC methods. How can I do this on PSI4?
Alan Guilherme Falkowski.
I don’t have much to suggest. I have only used the printing of the largest excitation contributions in the output file, to look at the MOs. Maybe others have done something more interesting.
Do see psi4/tests/cc46. This has dipole/quadropole, natural orbital occupations, and oscillator strengths.