Can someone give me a summary of available methods which are capable to calculate oscillator strengths of excited states in Psi4?
- I know EOM-CC is there;
- I saw ADC(2) can be used to calculate energy of excited state. Is it possible for oscillator strength?
- How about TDHF/TDDFT in Psi4? Could not find any examples in Tests files.
Thank you very much.
Psi4 is somewhat lacking in excited state methods.
- You’ve correctly identified EOM-CC as your best bet
- I have no evidence that ADC(2) can produce a transition dipole or oscillator strength
- We have concrete plans for TDHF/TDDFT but nothing that will help you right now
- No CIS either
- Bright spot in this depressing list– all the CI and CASSCF/RASSCF methods (last two items of http://psicode.org/psi4manual/master/prop.html) can compute transition dipoles. And with transition dipoles, transition energy, and some arithmetic (http://arxiv.org/ftp/physics/papers/0202/0202029.pdf), you can get oscillator strengths
I’m sorry I can’t offer a better selection.