geometry={o;h,o,r} r=1.83 {multi;wf,9,2,1;wf,9,3,1;wf,9,1,1} !state averaged casscf for X(2PI) and A(2SIGMA) {rs2;noexc;wf,9,1,1} !compute A(2SIGMA) energy forces !energy gradient for A(2SIGMA) state {rs2;noexc;wf,9,2,1} !compute A(2PI) energy forces !energy gradient for A(2PI) state