The difference with RAS is somewhat larger than that with CAS, reflecting the more complex description of the electronic structure provided by the former. This is consistent with previous single-state CASPT2 and RASPT2 results. The deviation is similar to the singlestate case and significantly smaller than the convergence criteria for geometry optimizations, and therefore the implementation can be confidently applied to geometry optimizations and MECI searches using any CASPT2 and RASPT2 variant.