This might be a long shot, but is anyone aware if it’s possible/reasonable to extract magnetic (M1) dipole transition matrix elements from EOM-CC wavefunctions in Q-Chem? Do the transition densities between two EOM-CC states (in principle) provide sufficient information to compute M1 moments?
Got it – and thanks for the quick and succinct explanation.
For context, there’s some very early exploration being done in my (experimental) group about studying spin-flip/intercombination lines in small, optically active spin-orbit coupled molecules. Having the ability to model contributions from both SO intensity borrowing and higher order transition moments may be a nifty tool to have.
Looking forward to hearing updates on this in the future!
This is actually incorrect: angular momentum integrals for the EOM-CC/MP2 models have been available in Q-Chem for quite some time. The magnetic moments can be constructed from the printed properties in a post-processing step, for example, by modifying ezMagnet:
The ezMagnet code computes macroscopic magnetazabilities and magnetic susceptabilties from the ab initio data.
This paper describes the essential theoretical components and illustrates the Q-Chem capabilities by examples:
Hope this helps!
Thanks, Anna! I will definitely take a look at the ezMagnet code.