[molpro-user] DF-DFT-SAPT

Sat Dec 12 12:55:38 GMT 2009

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/