Please forgive my ignorance of experimental spectroscopy. I am a computational chemist, not an experimental one. My question is: what would be considered a tolerable or reasonable difference between an experimental lambda max from that taken from a CASSCF simulation? I am currently trying to design my active space, etc. My target is 4.56 eV but I can only get as close as 5.26 eV (+0.7 eV error) so far. Is it bad or should I proceed to my next step?