***,OH include procedures geometry={O;H,O,1.83} set,symmetry=[2,3,1],spin=1 ! 2Pix, 2Piy, and 2Sigma+ states (specifying spin=1 is optional) runcas ! SA-CASSCF for all three states set,symmetry=[2,1] ! remove Piy runmrci ! MRCI for 2Pix and 2Sigma+