r=[3,4,5,6,7,8,9,10] ang i=1 geometry={Li F,1,r(i)} basis=vtz,F=avtz hf !Hartree-Fock do i=1,#r !loop over range of bond distances {multi closed,3,0,0,0 occ, 5,2,2,0 wf;state,2 !SA-CASSCF for 2 states canonical,ci} {rs2,MIX=2,INIT wf;state,1,1} !single state CASPT2 for reference state 1 e1_caspt2(i)=energy !unmixed caspt2 energy for ground state {rs2,MIX=2 wf;state,1,2} !single state CASPT2 for reference state 2 e2_caspt2(i)=energy !unmixed caspt2 energy for excited state e1_mscaspt2(i)=msenergy(1) !ms-caspt2 energy for ground state e2_mscaspt2(i)=msenergy(2) !ms-caspt2 energy for excited state enddo {table,r,e1_caspt2,e2_caspt2,e1_mscaspt2,e2_mscaspt2 title,SS-SR-CASPT2 for LiF plot,file='lif_sr_mscaspt2.plot' }