molecule methanol_methanol { 0 1 O -1.383663287070 0.330487198990 -0.070286539649 H -0.446031931988 0.283144690036 -0.299256525869 C -1.958834684481 -0.927858622384 -0.359911956249 H -3.007438203641 -0.876651694770 -0.086170155947 H -1.891479018410 -1.172743912960 -1.419878128462 H -1.493190241755 -1.730877235053 0.212158887473 -- 0 1 O 1.403713359029 0.168438783296 -0.421328940470 H 1.840906797155 0.800169189432 -0.996955735221 C 1.858125089390 0.383202385221 0.914261917038 H 1.310555276180 -0.312220042281 1.538234897627 H 2.922603037214 0.181006094590 1.003977022389 H 1.644996988833 1.394984017872 1.249634150123 } set basis aug-cc-pVTZ set freeze_core true set guess sad set scf_type df set memory 50000mb sapt_energy = energy('sapt2+(3)dmp2', molecule=methanol_methanol)