[molpro-user] {SPAM}? memory

Thu Feb 25 09:40:50 GMT 2010

Dear molpro user,

                        I am trying to do DF-DFT-SAPT using molpro. I
installed binary version of MOLPRO.2009 successfully in AMD-OPTERN
linux cluster.

 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. 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? Sorry if my
question is wrong. I am very new to molpro. Thanks in advance.

!examples/near_df_sapt_acdft.com $Revision: 2009.1 $

gdirect; gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8

symmetry,nosym

orient,noorient

memory,100,m

geomtyp=xyz

geometry={

 C                  2.60473900    2.50723900    1.41794100

 C                  2.75656000    1.36295200    2.27441100

 C                  1.03029600    3.99072100    0.19197600

 C                  1.38173500    2.68487100    0.67913100

 C                  1.68372900    0.40879100    2.38272000

 C                  1.62109600   -0.46192600    3.52466200

 C                 -0.28517500    4.21785300   -0.34750100

 C                  0.41369900    1.62055800    0.62170100

 C                  0.56555900    0.47622700    1.47815600

 C                  0.44109300   -1.25577100    3.74935600

 C                 -1.16069500    3.10401200   -0.60431400

 C                 -0.80930700    1.79819500   -0.11707200

 C                 -0.50732300   -0.47785900    1.58650800

 C                 -0.56989500   -1.34863600    2.72837600

 C                 -2.47619000    3.33115300   -1.14377300

 C                 -1.77729900    0.73387700   -0.17456400

 C                 -1.62545800   -0.41044300    0.68187900

 C                 -1.74991700   -2.14248100    2.95308100

 C                 -3.35171300    2.21733000   -1.40056800

 C                 -3.00027800    0.91145700   -0.91340600

 C                 -2.69831900   -1.36457300    0.79022700

 C                 -2.76090300   -2.23533700    1.93211100

 C                 -3.96830300   -0.15283400   -0.97084200

 C                 -3.81640800   -1.29719500   -0.11444100

 H                 -1.87557900   -2.66357600    3.87914000

 H                  0.31543300   -1.77688300    4.67540300

 H                 -3.55380700   -2.94806700    2.02283000

 H                  2.44625000   -0.51986600    4.20338700

 H                  3.66121400    1.22101000    2.82793500

 H                  3.39563900    3.22252400    1.32986500

 H                  1.74185100    4.78894800    0.22989000

 H                 -0.61225000    5.21473800   -0.55762800

 H                 -2.80326000    4.32804100   -1.35389400

 H                 -4.25820400    2.36074100   -1.95066500

 H                 -4.79542300   -0.09238200   -1.64696400

 H                 -4.52986600   -2.09387900   -0.14887500

 H                  1.57017569   -1.25176519   -2.91386001

 O                  1.60743896   -1.64817253   -2.04031970

 H                  1.19654847   -1.05911615   -1.40330983

}

basis={

set,orbital; default,vdz !for orbitals

set,jkfit; default,vtz/jkfit !for JK integrals

set,mp2fit; default,vtz/mp2fit !for E2disp/E2exch-disp

}

!=========delta(HF) contribution for higher order interaction terms====

ca=2101.2; cb=2102.2 !sapt files

!dimer

{df-hf,basis=jkfit,locorb=0}

edm=energy

!monomer A

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

{df-hf,basis=jkfit,locorb=0; save,$ca}

ema=energy; sapt;monomerA

!monomer B

dummy,H13,O1,H14

{df-hf,basis=jkfit,locorb=0; save,$cb}

emb=energy; sapt;monomerB

!interaction contributions

{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3

dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}

!calculate high-order terms by subtracting 1st+2nd order energies

eint_hf=(edm-ema-emb)*1000 mH

delta_hf=eint_ks-e1pol-e1ex-e2ind-e2exind

!=========DFT-SAPT at second order intermol. perturbation theory====

ca=2103.2; cb=2104.2 !sapt files;

!shifts for asymptotic correction to xc potential

eps_homo_pbe0_ar=-0.30370 !HOMO(Ar)/PBE0 functional

eps_homo_pbe0_ne=-0.28193 !HOMO(Ne)/PBE0

ip_ar=0.30370 !exp. ionisation potential

ip_ne=0.28193 !exp. ionisation potential

shift_ar=ip_ar+eps_homo_pbe0_ar !shift for bulk xc potential (Ar)

shift_ne=ip_ne+eps_homo_pbe0_ne !shift for bulk xc potential (Ne)

!monomer A, perform LPBE0AC calculation

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

{df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25; asymp,shift_ne; save,$ca}

sapt;monomerA

!monomer B, perform LPBE0AC calculation

dummy,H13,O1,H14

{df-ks,pbex,pw91c,lhf; dftfac,0.75,1.0,0.25; start,atdens; asymp,shift_ar;
save,$cb}

sapt;monomerB

!interaction contributions

{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0

dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3}

!add high-order approximation to obtain the total interaction energy

eint_dftsapt=e12tot+delta_hf

regards
karthick
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20100225/0d040a6c/attachment.html>