[molpro-user] DF-DFT-SAPT

Mon Dec 14 10:52:07 GMT 2009

Dear Mahesh,

it appears that your input file does not
correspond to your output. In the former you
are using the PBE0 functional with nonlocal
exchange while in the latter you use the 
LHF functional. Please send the whole
output file.

Wishes,
Andreas

On Saturday 12 December 2009 13:55, mahesh kumar wrote:
> Dear MolPro users,
> I'm currently trying to use DF-DFT-SAPT to study large systems (using
> MolPro2009v.1), and I would like to use density fitting to aide in the
> computation, but I can't seem to get it to work in SAPT when I do it on
> following calculation. Job automatically exit and doesn’t show any error.
> My question is am I missing something when I go to implement this with the
> SAPT module?  Here I am giving the part of the output file. After
> calculation of monomer A and Monomer B while calculating the exchange
> energy it is showing
>
> ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.        
>    DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT) PROGRAM * DF-LHF        
>              (Local Hartree-Fock)
>  Authors: A. Hesselmann, 2005
>
>  Number of electrons =  96
>
>  Orbitals to be computed:   1.1  2.1  3.1  4.1  5.1  6.1  7.1  8.1  9.1
> 10.1 11.1 12.1 13.1 14.1
> 15.1 16.1 17.1 18.1 19.1 20.1
>                            21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1
> 29.1 30.1
>                            31.1 32.1 33.1 34.1
> 35.1 36.1 37.1 38.1 39.1 40.1
>                            41.1 42.1 43.1 44.1
> 45.1 46.1 47.1 48.1
>  HOMO eigenvalue =    -0.722790
>  Degeneracy      =    1
>   sym orb
>    1  48  48
>  HF exchange energy =       -102.81617634
>  Number of GTO auxiliary functions:      1674
>  Available memory:  43750534 words
>
>  Transforming 3idx Coulomb
> integrals to MO basis...
>
> I've included my input file if that
> helps.
>
>
> !$Revision: 2009.1 $
> gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8
> symmetry,nosym
> orient,noorient
> geometry={
> 1,C1,,1.448664000,-0.715746000,-1.252773000
> 2,C2,,2.303578000,-0.739199000,-0.000509000
> 3,C3,,1.476079000,-0.263590000,1.171501000
> 4,C4,,0.867243000,1.092152000,0.875271000
> 5,C5,,0.081968000,1.016973000,-0.429268000
> 6,O1,,0.966129000,0.598666000,-1.484391000
> 7,O2,,2.755496000,-2.055591000,0.314804000
> 8,O3,,2.259132000,-0.128156000,2.357337000
> 9,C6,,-0.521975000,2.341450000,-0.825493000
> 10,O4,,2.278300000,-1.089367000,-2.318742000
> 11,H1,,0.593347000,-1.407852000,-1.144290000
> 12,H2,,3.147257000,-0.052794000,-0.163720000
> 13,H3,,0.657078000,-0.981844000,1.335907000
> 14,H4,,-0.733147000,0.289334000,-0.315579000
> 15,H5,,3.281113000,-2.351267000,-0.450942000
> 16,H6,,2.710500000,-0.984394000,2.476170000
> 17,H7,,-1.021275000,2.219067000,-1.797518000
> 18,H8,,1.744475000,-1.035216000,-3.131432000
> 19,C7,,-2.378195000,-0.965636000,1.452470000
> 20,C8,,-3.116649000,0.113254000,0.959402000
> 21,C9,,-3.483726000,0.151010000,-0.388333000
> 22,C10,,-3.107038000,-0.887020000,-1.245957000
> 23,C11,,-2.369633000,-1.966696000,-0.752556000
> 24,C12,,-2.007918000,-2.007379000,0.598008000
> 25,H9,,-1.440554000,-2.852008000,0.983017000
> 26,H10,,-2.086762000,-2.781305000,-1.415758000
> 27,H11,,-3.394051000,-0.857798000,-2.294641000
> 28,H12,,-4.064948000,0.987293000,-0.770606000
> 29,H13,,-3.395716000,0.926058000,1.625001000
> 30,H14,,-2.083580000,-0.986047000,2.498274000
> 31,H15,,-1.275011000,2.601115000,-0.070704000
> 32,O5,,0.519403000,3.312025000,-0.893109000
> 33,H16,,0.099517000,4.184121000,-0.972328000
> 34,H17,,1.669043000,1.833641000,0.762136000
> 35,O6,,-0.033885000,1.469460000,1.916223000
> 36,H18,,0.481727000,1.376164000,2.739455000
> }
> basis=vdz
> !=========delta(HF) contribution for
> higher order interaction terms====
> !sapt files
> ca=2101.2
> cb=2102.2
> !dimer
> hf
> edm=energy
> !monomer A
> dummy,C7,C8,C9,C10,C11,C12,H9,H10,H11,H12,H13,H14
> {hf; save,$ca}
> ema=energy
> sapt;monomerA
> !monomer B
> dummy,C1,C2,C3,C4,C5,O1,O2,O3,C6,O4,H1,H2,H3,H4,H5,H6,H7,H8,H15,H16,H17,H18
>,O5,06 {hf; start,atdens; save,$cb}
> emb=energy
> sapt;monomerB
> !interaction contributions
> sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1
> !calculate high-order terms by
> subtracting 1st+2nd order energies
> eint_hf=(edm-ema-emb)*1000 mH
> delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind
> !=========DFT-SAPT at second order
> intermol. perturbation theory====
> !sapt files
> ca=2103.2
> cb=2104.2
> !shifts for asymptotic correction to
> xc potential
> eps_homo_pbe0_ar=-0.20129 !HOMO(car)/PBE0
> functional
> eps_homo_pbe0_ne=-0.22631 !HOMO(bz)/PBE0
> ip_car=0.20129 !exp. ionisation
> potential
> ip_bz=0.22631 !exp. ionisation
> potential
> shift_ar=ip_car+eps_homo_pbe0_car !shift
> for bulk xc potential (Ar)
> shift_ne=ip_bz+eps_homo_pbe0_bz
> !shift for bulk xc potential (Ne)
> !monomer A
> dummy,C7,C8,C9,C10,C11,C12,H9,H10,H11,H12,H13,H14
> {ks,pbe0; asymp,shift_ne; save,$ca}
> sapt;monomerA
> !monomer B
> dummy,C1,C2,C3,C4,C5,O1,O2,O3,C6,O4,H1,H2,H3,H4,H5,H6,H7,H8,H15,H16,H17,H18
>,O5,06 {ks,pbe0; start,atdens;
> asymp,shift_ar; save,$cb}
> sapt;monomerB
> !interaction contributions
> sapt;intermol,ca=$ca,cb=$cb,icpks=0
> !add high-order approximation to
> obtain the total interaction energy
> eint_dftsapt=e12tot+delta_hf
>
>
>   thanks,
>
> regards
> Mahesh
>
>
>       The INTERNET now has a personality. YOURS! See your Yahoo! Homepage.
> http://in.yahoo.com/ _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
--------------------------------------------------
Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
-------------------------------------------------