<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">Dear Molpro users,</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">I am trying to do
DF-DFT-SAPT using molpro. I installed binary version of MOLPRO.2009
successfully in </span><i><span style="font-family: "Courier New"; color: windowtext;">AMD Opteron</span></i><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> linux cluster. <br>
</span></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">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. Here is my
input file. <br></span></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">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. Is there any criterion in molpro something like that? <br></span></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> Thanks in advance. <br>
</span></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><br></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><br></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;">
</p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">gdirect;
gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">symmetry,nosym</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">orient,noorient</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">memory,30,m</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">geomtyp=xyz</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">geometry={</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
2.60473900 2.50723900 1.41794100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
2.75656000 1.36295200 2.27441100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
1.03029600 3.99072100
0.19197600</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
1.38173500 2.68487100 0.67913100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
1.68372900 0.40879100 2.38272000</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
1.62109600 -0.46192600 3.52466200</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-0.28517500 4.21785300 -0.34750100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
0.41369900 1.62055800 0.62170100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
0.56555900 0.47622700 1.47815600</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
0.44109300 -1.25577100 3.74935600</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-1.16069500 3.10401200 -0.60431400</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-0.80930700 1.79819500 -0.11707200</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-0.50732300 -0.47785900 1.58650800</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-0.56989500 -1.34863600 2.72837600</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-2.47619000 3.33115300 -1.14377300</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-1.77729900 0.73387700 -0.17456400</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-1.62545800 -0.41044300 0.68187900</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-1.74991700 -2.14248100 2.95308100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-3.35171300 2.21733000 -1.40056800</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-3.00027800 0.91145700 -0.91340600</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-2.69831900 -1.36457300 0.79022700</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-2.76090300 -2.23533700 1.93211100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-3.96830300 -0.15283400 -0.97084200</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> C
-3.81640800 -1.29719500 -0.11444100</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-1.87557900 -2.66357600 3.87914000</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
0.31543300 -1.77688300 4.67540300</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-3.55380700 -2.94806700 2.02283000</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
2.44625000 -0.51986600 4.20338700</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
3.66121400 1.22101000 2.82793500</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
3.39563900 3.22252400 1.32986500</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
1.74185100 4.78894800 0.22989000</span></p>
<p class="MsoNormal" style="margin-left: 0in; margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-0.61225000 5.21473800 -0.55762800</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-2.80326000 4.32804100 -1.35389400</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-4.25820400 2.36074100 -1.95066500</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-4.79542300 -0.09238200 -1.64696400</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
-4.52986600 -2.09387900 -0.14887500</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
1.57017569 -1.25176519 -2.91386001</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> O
1.60743896 -1.64817253 -2.04031970</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;"> H
1.19654847 -1.05911615 -1.40330983</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">basis={</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">set,orbital; default,vdz
!for orbitals</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">set,jkfit;
default,vtz/jkfit !for JK integrals</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">set,mp2fit;
default,vtz/mp2fit !for E2disp/E2exch-disp</span></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">set,dflhf; default,vtz/jkfit !for LHF<br>
</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!=========delta(HF)
contribution for higher order interaction terms====</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">ca=2101.2;
cb=2102.2 !sapt files</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!dimer</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{df-hf,basis=jkfit,locorb=0}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">edm=energy</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!monomer A</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">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: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{df-hf,basis=jkfit,locorb=0;
save,$ca}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">ema=energy;
sapt;monomerA</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!monomer B</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">dummy,H13,O1,H14</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{df-hf,basis=jkfit,locorb=0;
save,$cb}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">emb=energy;
sapt;monomerB</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!interaction
contributions</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!calculate
high-order terms by subtracting 1st+2nd order energies</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">eint_hf=(edm-ema-emb)*1000
mH</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; text-align: justify; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">delta_hf=eint_ks-e1pol-e1ex-e2ind-e2exind</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!=========DFT-SAPT
at second order intermol. perturbation theory====</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">ca=2103.2;
cb=2104.2 !sapt files;</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!shifts for
asymptotic correction to xc potential</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">eps_homo_pbe0_ar=-0.30370
!HOMO(Ar)/PBE0 functional</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">eps_homo_pbe0_ne=-0.28193
!HOMO(Ne)/PBE0</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">ip_ar=0.30370 !exp.
ionisation potential</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">ip_ne=0.28193 !exp.
ionisation potential</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">shift_ar=ip_ar+eps_homo_pbe0_ar
!shift for bulk xc potential (Ar)</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">shift_ne=ip_ne+eps_homo_pbe0_ne
!shift for bulk xc potential (Ne)</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!monomer A, perform
LPBE0AC calculation</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">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-left: 0in; margin-bottom: 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25;
asymp,shift_ne; save,$ca}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">sapt;monomerA</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!monomer B, perform
LPBE0AC calculation</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">dummy,H13,O1,H14</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{df-ks,pbex,pw91c,lhf;
dftfac,0.75,1.0,0.25; start,atdens; asymp,shift_ar; save,$cb}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">sapt;monomerB</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!interaction
contributions</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">!add high-order
approximation to obtain the total interaction energy</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><span style="font-size: 12pt; font-family: "Times New Roman","serif"; color: windowtext;">eint_dftsapt=e12tot+delta_hf</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><br></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;"><br></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;">
<br></p><p class="MsoNormal" style="margin: 0in 0in 0.0001pt; line-height: normal;">Regards</p>Mahesh k