<p class="MsoNormal"><span style="font-size: 12pt; line-height: 115%; font-family: "Times New Roman","serif";">Dear molpro user,</span></p>
<div style="border-style: none none dotted; border-color: -moz-use-text-color -moz-use-text-color windowtext; border-width: medium medium 3pt; padding: 0in 0in 1pt;"><pre style="border: medium none ; padding: 0in; text-align: justify;">
<span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>I am trying to do DF-DFT-SAPT using molpro. I installed binary version of MOLPRO.2009 successfully in AMD-OPTERN linux cluster.<br>
<br> I have no problem with small jobs. But if I am trying to run bit bigger (forty to fifty atoms) jobs, it occupying all memory and finally hang up. <br>Here is my input file. Actually I want know any bench mark study for memory usage. Usually in Gaussian memory usage depends upon number of basis functions and the method which we are using.<br>
<br> Is there any criterion in molpro something like that? Sorry if my question is wrong. I am very new to molpro. Thanks in advance. </span></pre></div>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!examples/<a href="http://near_df_sapt_acdft.com/" target="_blank">near_df_sapt_acdft.com</a>
$Revision: 2009.1 $</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">gdirect;
gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">symmetry,nosym</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">orient,noorient</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">memory,100,m</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">geomtyp=xyz</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">geometry={</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>2.60473900<span> </span>2.50723900<span> </span>1.41794100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>2.75656000<span> </span>1.36295200<span> </span>2.27441100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span>
</span><span> </span>1.03029600<span> </span>3.99072100<span> </span>0.19197600</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>1.38173500<span> </span>2.68487100<span> </span>0.67913100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>1.68372900<span> </span>0.40879100<span> </span>2.38272000</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>1.62109600<span> </span>-0.46192600<span> </span>3.52466200</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-0.28517500<span> </span>4.21785300<span>
</span>-0.34750100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>0.41369900<span> </span>1.62055800<span> </span>0.62170100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>0.56555900<span> </span>0.47622700<span> </span>1.47815600</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>0.44109300<span> </span>-1.25577100<span> </span>3.74935600</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-1.16069500<span> </span>3.10401200<span>
</span>-0.60431400</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-0.80930700<span> </span>1.79819500<span>
</span>-0.11707200</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-0.50732300<span> </span>-0.47785900<span> </span>1.58650800</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-0.56989500<span> </span>-1.34863600<span> </span>2.72837600</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-2.47619000<span> </span>3.33115300<span>
</span>-1.14377300</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-1.77729900<span> </span>0.73387700<span>
</span>-0.17456400</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-1.62545800<span> </span>-0.41044300<span> </span>0.68187900</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-1.74991700<span> </span>-2.14248100<span> </span>2.95308100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-3.35171300<span> </span>2.21733000<span>
</span>-1.40056800</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-3.00027800<span> </span>0.91145700<span>
</span>-0.91340600</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-2.69831900<span> </span>-1.36457300<span> </span>0.79022700</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-2.76090300<span> </span>-2.23533700<span> </span>1.93211100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-3.96830300<span> </span>-0.15283400<span>
</span>-0.97084200</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>C<span> </span>-3.81640800<span> </span>-1.29719500<span>
</span>-0.11444100</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-1.87557900<span> </span>-2.66357600<span> </span>3.87914000</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>0.31543300<span> </span>-1.77688300<span> </span>4.67540300</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-3.55380700<span> </span>-2.94806700<span> </span>2.02283000</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>2.44625000<span> </span>-0.51986600<span> </span>4.20338700</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>3.66121400<span> </span>1.22101000<span> </span>2.82793500</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>3.39563900<span> </span>3.22252400<span> </span>1.32986500</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>1.74185100<span> </span>4.78894800<span> </span>0.22989000</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-0.61225000<span> </span>5.21473800<span>
</span>-0.55762800</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-2.80326000<span> </span>4.32804100<span>
</span>-1.35389400</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-4.25820400<span> </span>2.36074100<span>
</span>-1.95066500</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-4.79542300<span> </span>-0.09238200<span>
</span>-1.64696400</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>-4.52986600<span> </span>-2.09387900<span>
</span>-0.14887500</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>1.57017569<span> </span>-1.25176519<span>
</span>-2.91386001</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>O<span> </span>1.60743896<span> </span>-1.64817253<span>
</span>-2.04031970</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";"><span> </span>H<span> </span>1.19654847<span> </span>-1.05911615<span>
</span>-1.40330983</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">basis={</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">set,orbital; default,vdz !for
orbitals</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">set,jkfit; default,vtz/jkfit !for
JK integrals</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">set,mp2fit; default,vtz/mp2fit
!for E2disp/E2exch-disp</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!=========delta(HF) contribution
for higher order interaction terms====</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">ca=2101.2; cb=2102.2 !sapt files</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!dimer</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{df-hf,basis=jkfit,locorb=0}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">edm=energy</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!monomer A</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">dummy,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H1,H2,H3,H4,H5,H6,H7,H8,H9,H10,H11,H12</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{df-hf,basis=jkfit,locorb=0;
save,$ca}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">ema=energy; sapt;monomerA</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!monomer B</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">dummy,H13,O1,H14</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{df-hf,basis=jkfit,locorb=0;
save,$cb}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">emb=energy; sapt;monomerB</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!interaction contributions</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!calculate high-order terms by
subtracting 1st+2nd order energies</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">eint_hf=(edm-ema-emb)*1000 mH</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; text-align: justify;"><span style="font-size: 12pt; line-height: 115%; font-family: "Times New Roman","serif";">delta_hf=eint_ks-e1pol-e1ex-e2ind-e2exind</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!=========DFT-SAPT at second
order intermol. perturbation theory====</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">ca=2103.2; cb=2104.2 !sapt files;</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!shifts for asymptotic correction
to xc potential</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">eps_homo_pbe0_ar=-0.30370
!HOMO(Ar)/PBE0 functional</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">eps_homo_pbe0_ne=-0.28193
!HOMO(Ne)/PBE0</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">ip_ar=0.30370 !exp. ionisation
potential</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">ip_ne=0.28193 !exp. ionisation
potential</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">shift_ar=ip_ar+eps_homo_pbe0_ar
!shift for bulk xc potential (Ar)</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">shift_ne=ip_ne+eps_homo_pbe0_ne
!shift for bulk xc potential (Ne)</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!monomer A, perform LPBE0AC
calculation</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">dummy,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H1,H2,H3,H4,H5,H6,H7,H8,H9,H10,H11,H12</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{df-ks,pbex,pw91c,lhf;
dftfac,0.75,1.0,0.25; asymp,shift_ne; save,$ca}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">sapt;monomerA</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!monomer B, perform LPBE0AC
calculation</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">dummy,H13,O1,H14</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{df-ks,pbex,pw91c,lhf;
dftfac,0.75,1.0,0.25; start,atdens; asymp,shift_ar; save,$cb}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">sapt;monomerB</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!interaction contributions</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">!add high-order approximation to
obtain the total interaction energy</span></p>
<p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif";">eint_dftsapt=e12tot+delta_hf</span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;">
<br><span style="font-size: 12pt; font-family: "Times New Roman","serif";"></span></p><p class="MsoNormal" style="margin-bottom: 0.0001pt; line-height: normal;">
<span style="font-size: 12pt; font-family: "Times New Roman","serif";">regards</span></p><span style="font-size: 12pt; font-family: "Times New Roman","serif";">karthick</span>