***,h2o excitation energies gthresh,energy=1.d-8 geometry={ o;h1,o,r;h2,o,r,h1,theta} theta=104 r=1 ang basis=vdz hf ii=0 s=2 !number of states in each symmetry do sym=1,4 !loop over irreps ccsd;eom,-(s+0.1*sym);$p=molpro;save_energy mrcc,method=ccsd, symm=sym,nstates=2;$p=mrcc;save_energy mrcc,method=ccsdt,symm=sym,nstates=2;$p=mrcc;save_energy s=1 enddo {table,method,prog,states,e,exc sort,3} save_energy={ !procedure to save results in variables !nogprint,variable e1=energy(1) do i=1,#energy ii=ii+1 e(ii)=energy(i) method(ii)=program prog(ii)=p states(ii)=i+0.1*sym exc(ii)=(e(ii)-e1)*toev end do }