molecule qmefp { # QM fragment 0 1 O 0 0.0 0.118720 H -0.753299, 0.0, -0.474880 H 0.753299, 0.0, -0.474880 # EFP as EFP fragments -- efp water -2.13972 1.28964 -0.96418 -2.66865 0.51034 -1.14473 -1.33300 0.93113 -0.58956 -- efp ammonia 0.98792 1.87681 2.85174 1.68798 1.18856 3.09517 1.45873 2.55904 2.27226 -- efp ammonia -4.12794 -0.92466 -1.28394 -4.69278 -1.09557 -2.10539 -3.59191 -1.76923 -1.13470 } set basis 6-31g* set e_convergence 12 set d_convergence 12 set scf_type pk energy('scf')