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 wf;state,2} !2-state MS-CASPT2 with 2 reference states e1_caspt2(i)=energu(1) !unmixed caspt2 energy for ground state e2_caspt2(i)=energu(2) !unmixed caspt2 energy for ground state e1_mscaspt2(i)=msenergy(1) !ms-caspt2 energy for ground state e2_mscaspt2(i)=msenergy(2) !ms-caspt2 energy for excited state {rs2,MIX=2,XMS=1 wf;state,2} !2-state XMS-CASPT2 with 2 reference states e1_xmscaspt2(i)=msenergy(1) !ms-caspt2 energy for ground state e2_xmscaspt2(i)=msenergy(2) !ms-caspt2 energy for excited state enddo {table,r,e1_caspt2,e2_caspt2,e1_mscaspt2,e2_mscaspt2,e1_xmscaspt2,e2_xmscaspt2 title,MS-MR-CASPT2 for LiF plot,file='lif_mr_mscaspt2.plot' }