memory 60 Gb molecule water_dimer { 0 1 O -0.003244 1.511274 0.000000 H 0.070125 0.540684 0.000000 H 0.900899 1.845934 0.000000 -- 0 1 O -0.003244 -1.375885 0.000000 H -0.459556 -1.734864 0.771839 H -0.459556 -1.734864 -0.771839 units angstrom no_reorient symmetry c1 } set globals { basis aug-cc-pVTZ } energy('sapt2+(3)dmp2')