<div>Dear MolPro users,
</div><div> </div><div>I used DF-DFT-SAPT to study fragments from various crystal structures. I used the suggested format for density fitting to assist in setting up the input file and the calculation ran without any errors but the interaction contributions are erroneous. </div>
<div> </div><div>My question is am I missing something and/or incorrect in the SAPT module of the input file? I have provided the input below and providing the results below. </div><div> </div><div>Advice will be greatly appreciated.</div>
<div> </div><div>Sara K.</div><div> </div><div>memory,500,m<br>gthresh,energy=1.d-8,grid=1.d-8</div><div>gdirect</div><div>geomtyp=xyz<br>geometry={<br>64<br>complex2<br>H1 3.260718 1.361609 -2.724161<br>H2 -3.979499 2.133905 -0.918653<br>
C3 -3.837685 1.354420 -0.191682<br>C4 -3.969892 1.617850 1.121654<br>C5 -3.817273 0.564207 2.034696<br>C6 -3.542272 -0.706382 1.647494<br>C7 -3.431972 -0.997409 0.282237<br>
C8 -3.565528 0.035862 -0.669729<br>C9 -3.407088 -0.255110 -2.058594<br>C10 -3.130039 -1.517182 -2.460981<br>C11 -3.011545 -2.561598 -1.513983<br>C12 -3.154944 -2.302819 -0.216545<br>
H13 -3.090436 -3.104880 0.497799<br>H14 3.435921 -0.515966 2.430378<br>C15 3.333299 0.245287 1.680513<br>C16 3.155304 1.551436 2.052954<br>C17 3.065509 2.572048 1.124307<br>
C18 3.111779 2.299174 -0.189426<br>C19 3.305979 0.933760 -0.643540<br>C20 3.446960 -0.094021 0.321883<br>C21 3.694706 -1.415792 -0.129959<br>C22 3.786359 -1.661169 -1.440636<br>
C23 3.617273 -0.694554 -2.418506<br>C24 3.366820 0.580562 -1.992193<br>H25 -4.158331 2.479286 1.417014<br>H26 -3.908198 0.744366 2.943325<br>H27 -3.427701 -1.378135 2.281343<br>
H28 -3.495293 0.424477 -2.687579<br>H29 -3.018235 -1.697375 -3.366571<br>H30 -2.832338 -3.428841 -1.799025<br>H31 3.091376 1.758586 2.957770<br>H32 2.971652 3.452449 1.411834<br>
H33 3.018532 2.986074 -0.807818<br>H34 3.791222 -2.109318 0.482794<br>H35 3.972161 -2.528998 -1.711515<br>H36 3.672344 -0.903680 -3.322825<br>H37 0.555647 5.202255 -0.725095<br>
C38 -0.456542 4.882976 -0.551363<br>N39 -0.539040 3.441672 -0.309449<br>C40 -0.551511 2.595796 -1.331563<br>C41 -0.389162 1.243650 -1.145854<br>C42 -0.200259 0.729194 0.121916<br>
C43 -0.232514 1.628247 1.181309<br>C44 -0.386423 2.969015 0.947229<br>C45 0.061161 -0.727034 0.371159<br>C46 0.312863 -1.578529 -0.685662<br>C47 0.651607 -2.889558 -0.414730<br>
N48 0.689567 -3.358510 0.819843<br>C49 0.401564 -2.586010 1.826725<br>C50 0.086395 -1.257762 1.623751<br>C51 1.246863 -4.706398 1.029842<br>H52 2.319044 -4.702546 0.947473<br>
H53 -0.930813 5.366604 0.230819<br>H54 -1.118337 5.116021 -1.310553<br>H55 -0.673140 2.924223 -2.192500<br>H56 -0.405079 0.671911 -1.880199<br>H57 -0.150545 1.318992 2.054563<br>
H58 -0.383729 3.562711 1.663019<br>H59 0.254321 -1.276162 -1.561927<br>H60 0.860071 -3.457732 -1.121405<br>H61 0.407026 -2.932285 2.689649<br>H62 -0.110347 -0.716016 2.354103<br>
H63 0.892987 -5.079195 1.928604<br>H64 0.766562 -5.367424 0.390229<br>}</div><div>basis={<br>set,orbital; default,avdz !for orbitals<br>set,jkfit; default,avdz/jkfit !for JK integrals<br>
set,mp2fit; default,avdz/mp2fit !for E2disp/E2exch-disp<br>set,dflhf; default,avdz/jkfit !for LHF<br>}</div><div>! wf<br>ca=5101.2<br>cb=5102.2</div><div>!dimer<br>{df-hf,df_basis=jkfit,locorb=0}<br>edm=energy</div>
<div> </div><div>! monomer A (host, inner part is dummy)<br>dummy,H37,C38,N39,C40,C41,C42,C43,C44,C45,C46,C47,N48,C49,C50,C51,H52,H53,H54,H55,H56,H57,H58,H59,H60,H61,H62,H63,H64<br>{df-hf,df_basis=jkfit,locorb=0; save,$ca}<br>
ema=energy; sapt;monomerA</div><div> </div><div>! monomer B (inner part, host is dummy)<br>dummy,H1,H2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,H13,H14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H25,H26,H27,H28,H29,H30,H31,H32,H33,H34,H35,H36<br>
{df-hf,df_basis=jkfit,locorb=0; save,$cb}<br>emb=energy;sapt;monomerB</div><div> </div><div>!interaction contributions<br>{sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3<br>dfit,df_basis_coul=jkfit,df_basis_exch=jkfit,cfit_scf=3}<br>
</div><div>!calculate high-order terms by subtracting 1st+2nd order energies<br>eint_hf=(edm-ema-emb)*1000 mH<br>delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind</div><div> </div><div>!=========DFT-SAPT at second order intermol. perturbation theory====<br>
ca=5103.2; cb=5104.2 !sapt files;</div><div> </div><div>!shifts for asymptotic correction to xc potential<br>eps_homo_pbe0_ca=-0.096300 !HOMO(monA)/PBE0 functional<br>eps_home_pbe0_cb=-0.229100 !HOMO(monA)/PBE0<br>ip_ca=0.1484 !exp. ionisation potential<br>
ip_cb=0.2743 !exp. ionisation potential<br>shift_ca=ip_ca+eps_homo_pbe0_ca !shift for xc potential (monA)<br>shift_cb=ip_cb+eps_homo_pbe0_cb !shift for xc potential (monB)</div><div> </div><div>!monomer A<br>dummy,H37,C38,N39,C40,C41,C42,C43,C44,C45,C46,C47,N48,C49,C50,C51,H52,H53,H54,H55,H56,H57,H58,H59,H60,H61,H62,H63,H64<br>
{df-ks,pbex,pw91c,lhf;dftfac,0.75,1.0,0.25;asymp,shift_cb;save,$ca}<br>sapt;monomerA</div><div> </div><div>!monomer B<br>dummy,H1,H2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,H13,H14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H25,H26,H27,H28,H29,H30,H31,H32,H33,H34,H35,H36<br>
{df-ks,pbex,pw91c,lhf;dftfac,0.75,1.0,0.25;start,atdens;asymp,shift_ca;save,$cb}<br>sapt;monomerB</div><div> </div><div>!interaction contributions<br>{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0<br>
dfit,df_basis_coul=jkfit,df_basis_exch=jkfit,cfit_scf=3}</div><div> </div><div>!add high-order approximation to obtain the total interaction energy<br>eint_dftsapt=e12tot+delta_hf</div><div> </div><div>Results</div><div> </div>
<div> ===========<br> IMW Results<br> ===========<br> [mH] [kcal/mol] [kJ/mol]<br> E1pol 1179.38350720 ( 0.11793835E+04) 740.0738 3096.4714<br>
E1exch -1294.95880771 ( -0.12949588E+04) -812.5983 -3399.9143<br> E1exch(S2) 20.21746030 ( 0.20217460E+02) 12.6866 53.0809<br> E2ind(unc) -530.75556044 ( -0.53075556E+03) -333.0539 -1393.4987<br>
E2ind -293.11703187 ( -0.29311703E+03) -183.9336 -769.5788<br> E2ind-exch 4.70932608 ( 0.47093261E+01) 2.9551 12.3643<br> E2disp(unc) -84.29223468 ( -0.84292235E+02) -52.8941 -221.3093<br>
E2disp -30.76205980 ( -0.30762060E+02) -19.3035 -80.7658<br> E2disp-exch(unc) 1.32069748 ( 0.13206975E+01) 0.8287 3.4675<br> E2disp-exch 0.53023214 ( 0.53023214E+00) 0.3327 1.3921</div>
<div> E1tot -115.57530051 ( -0.11557530E+03) -72.5245 -303.4430<br> E2tot -318.63953345 ( -0.31863953E+03) -199.9492 -836.5881<br> E1tot+E2tot -434.21483396 ( -0.43421483E+03) -272.4737 -1140.0310<br>
</div><div> </div><div> </div>