***,PhOH Ar DF-SCS-MP2/cc-pVTZ/CP optimization memory,200,M basis=cc-pVTZ gthresh,energy=1.d-8 gdirect maxit=40 !max number of iterations cc2 = 1.397012 cc3 = 1.397382 ccc3 = 120.178 cc4 = 1.396600 ccc4 = 119.742 dih4 = -0.035 cc5 = 1.395224 ccc5 = 120.460 dih5 = 0.002 cc6 = 1.397381 ccc6 = 119.348 dih6 = 0.029 oc7 = 1.374146 occ7 = 122.617 dih7 = 179.937 arc8 = 3.976569 arcc8 = 80.382 dih8 = 72.894 ho9 = 0.962447 hoc9 = 108.188 dih9 = 0.080 hc10 = 1.084901 hcc10 = 120.020 dih10 = 179.998 hc11 = 1.083039 hcc11 = 119.346 dih11 = -179.976 hc12 = 1.082180 hcc12 = 120.297 dih12 = -179.988 hc13 = 1.083064 hcc13 = 120.033 dih13 = 179.986 hc14 = 1.082197 hcc14 = 119.000 dih14 = -179.988 geometry={option=angstron,nosym,noorient c c 1 cc2 c 2 cc3 1 ccc3 c 3 cc4 2 ccc4 1 dih4 c 4 cc5 3 ccc5 2 dih5 c 5 cc6 4 ccc6 3 dih6 o 2 oc7 3 occ7 4 dih7 h 7 ho9 2 hoc9 3 dih9 h 3 hc10 2 hcc10 1 dih10 h 4 hc11 3 hcc11 2 dih11 h 5 hc12 4 hcc12 3 dih12 h 6 hc13 5 hcc13 4 dih13 h 1 hc14 2 hcc14 3 dih14 ar 2 arc8 3 arcc8 4 dih8} label: text, CALCULATION AT LARGE SEPARATION arc8_save=arc8 !save current rff distance arc8=1000 !dimer calculation at large separation text, HF1 dummy,1,2,3,4,5,6,7,8,9,10,11,12,13; !second hf is now dummy hf;accu,14 !scf for first monomer df-lmp2,SCSGRD=1 !mp2 for first monomer ehf1inf=energy !save mp2 energy in variable forces; !compute mp2 gradient for first monomer text, HF2 dummy,14; !first hf is now dummy hf;accu,14 !scf for second monomer df-lmp2,SCSGRD=1 !mp2 for second monomer ehf2inf=energy !save mp2 energy in variable forces; !compute mp2 gradient for second monomer add,1 !add to previous gradient arc8=arc8_save !reset HF - HF distance to current value text, CPC calculation for HF1 MONOMER dummy,1,2,3,4,5,6,7,8,9,10,11,12,13; !second hf is now dummy hf;accu,14 !scf for first monomer df-lmp2,SCSGRD=1 !mp2 for first monomer ehf1=energy !save mp2 energy in variable forces; !compute mp2 gradient for first monomer add,-1 !subtract from previous gradient text, CPC calculation for HF2 MONOMER dummy,14; !first hf is now dummy hf;accu,14 !scf for second monomer df-lmp2,SCSGRD=1 !mp2 for second monomer ehf2=energy !save mp2 energy in variable forces; !compute mp2 gradient for first monomer add,-1 !subtract from previous gradient dummy !reset dummies text, DIMER CALCULATION hf;accu,14 !scf for dimer df-lmp2,SCSGRD=1 !mp2 for dimer edimer=energy !save mp2 energy in variable forces; !compute mp2 gradient for dimer add,1 !add to previous gradient einf=ehf1inf+ehf2inf !total energy of unrelaxed momomers decpc=einf-ehf1-ehf2 !counter poise correction de=edimer-ehf1-ehf2 !Interaction energy relative to unrelaxed monomers etot=edimer+decpc !total cpc corrected energy optg,gradient=1.d-5,startcmd=label: !find next energy put,molden