Checking the character of an excited state in EOM-CCSD/EOM-CC3 calculations


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?

Best regards,

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.

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