Because the highest available point groups supported by the SA-CASSCF solver in PySCF have lower symmetry than those specified by QUESTDB for single atoms and diatomics, the point groups sometimes had to be reduced to the highest-symmetry subgroup. Additionally, the labeling of different irreps is sometimes a choice of axis convention, such as between B 1 and B 2 in C 2v or between B 1g /B 2g /B 3g and B 1u /B 2u /B 3u in D 2h ; we have done our best to match the irrep we think was used in QUESTDB. Calculations were done with the highest M S allowed by the spin symmetry (e.g., if an excited state has S = 1, then for 8 electrons in the active space the active space would have 5 α and 3 β electrons).