***,OH(2Sig+)-Ar linear geometry={q1; !dummy center in center of mass o,q1,ro;h,q1,rh,o,180; !geometry of OH ar,q1,rar,o,theta,h,0} !geometry of Ar roh=1.8 !OH bond-length rar=7.5 !distance of Ar from center of mass theta=0 !angle OH-Ar rh=roh*16/17 !distance of O from center of mass ro=roh*1/17 !distance of H from center of mass basis=avdz !basis set text,calculation for complex {rhf;occ,8,3,3;wf,27,1,1} !RHF for total system rccsd(t) !CCSD(T) for total system e_ohar=energy !save energy in variable e_ohar text,cp calculation for OH dummy,ar !make Ar a dummy center {rhf;occ,3,1,1;wf,9,1,1} !RHF for OH rccsd(t) !CCSD(T) for OH e_oh=energy !save energy in variable e_oh text,cp calculation for Ar dummy,o,h !make OH dummy hf !scf for Ar ccsd(t) !CCSD(T) for Ar e_ar=energy !save energy in variable e_ar text,separate calculation for OH geometry={O;H,O,roh} !geometry for OH alone {rhf;occ,3,1,1;wf,9,1,1} !RHF for OH rccsd(t) !CCSD(T) for OH e_oh_inf=energy !save energy in variable e_oh_inf text,separate calculation for Ar geometry={AR} !geometry for OH alone hf !scf for Ar ccsd(t) !CCSD(T) for Ar e_ar_inf=energy !save energy in variable e_ar_inf de=(e_ohar-e_oh_inf-e_ar_inf)*tocm !compute uncorrected interaction energy de_cp=(e_ohar-e_oh-e_ar)*tocm !compute counter-poise corrected interaction energy bsse_oh=(e_oh-e_oh_inf)*tocm !BSSE for OH bsse_ar=(e_ar-e_ar_inf)*tocm !BSSE for Ar bsse_tot=bsse_oh+bsse_ar !total BSSE