I am new to Psi4 and would like to compute Raman optical activity (ROA) for small molecules. Any Psi4 input example for ROA calculation will be very helpful. Thank you so much!
@Rollin_King and @crawdad? I can’t find any examples, but there are some keywords that mention Raman. You’d know about this more than I would.
The psi4 driver does not currently support VROA calculations in a blackbox manner. The coupled-cluster codes can compute all the required tensors (CC2/CCSD), assuming also the use of finite-difference methods, but pulling all the required quantities together properly is a challenge. I currently do this using a distinct python module (not currently in psi4). However, I consider it still very much under development, and wouldn’t recommend it to someone else yet.
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