***,h2o !A title proc save_e !define procedure save_e if(#i.eq.0) i=0 !initialize variable i if it does not exist i=i+1 !increment i e(i)=energy !save scf energy in variable e(i) method(i)=program !save the present method in variable method(i) endproc !end of procedure r=1.85,theta=104 !set geometry parameters geometry={o; !z-matrix geometry input h1,O,r; h2,O,r,H1,theta} basis=vtz !use VTZ basis hf !closed-shell scf save_e !call procedure, save results ccsd(t) !do ccsd(t) calculation save_e !call procedure, save results casscf !do casscf calculation save_e !call procedure, save results mrci !do mrci calculation save_e !call procedure, save results table,method,e !print a table with results title,Results for H2O, basis=$basis !title for the table