[molpro-user] SAPT module
Sara kerson
sara.kerson at gmail.com
Wed Aug 8 20:59:41 BST 2012
Dear MolPro users,
I used DF-DFT-SAPT to study fragments from various crystal structures. I
used the suggested format for density fitting to assist in setting up the
input file and the calculation ran without any errors but the interaction
contributions are erroneous.
My question is am I missing something and/or incorrect in the SAPT module
of the input file? I have provided the input below and providing the
results below.
Advice will be greatly appreciated.
Sara K.
memory,500,m
gthresh,energy=1.d-8,grid=1.d-8
gdirect
geomtyp=xyz
geometry={
64
complex2
H1 3.260718 1.361609 -2.724161
H2 -3.979499 2.133905 -0.918653
C3 -3.837685 1.354420 -0.191682
C4 -3.969892 1.617850 1.121654
C5 -3.817273 0.564207 2.034696
C6 -3.542272 -0.706382 1.647494
C7 -3.431972 -0.997409 0.282237
C8 -3.565528 0.035862 -0.669729
C9 -3.407088 -0.255110 -2.058594
C10 -3.130039 -1.517182 -2.460981
C11 -3.011545 -2.561598 -1.513983
C12 -3.154944 -2.302819 -0.216545
H13 -3.090436 -3.104880 0.497799
H14 3.435921 -0.515966 2.430378
C15 3.333299 0.245287 1.680513
C16 3.155304 1.551436 2.052954
C17 3.065509 2.572048 1.124307
C18 3.111779 2.299174 -0.189426
C19 3.305979 0.933760 -0.643540
C20 3.446960 -0.094021 0.321883
C21 3.694706 -1.415792 -0.129959
C22 3.786359 -1.661169 -1.440636
C23 3.617273 -0.694554 -2.418506
C24 3.366820 0.580562 -1.992193
H25 -4.158331 2.479286 1.417014
H26 -3.908198 0.744366 2.943325
H27 -3.427701 -1.378135 2.281343
H28 -3.495293 0.424477 -2.687579
H29 -3.018235 -1.697375 -3.366571
H30 -2.832338 -3.428841 -1.799025
H31 3.091376 1.758586 2.957770
H32 2.971652 3.452449 1.411834
H33 3.018532 2.986074 -0.807818
H34 3.791222 -2.109318 0.482794
H35 3.972161 -2.528998 -1.711515
H36 3.672344 -0.903680 -3.322825
H37 0.555647 5.202255 -0.725095
C38 -0.456542 4.882976 -0.551363
N39 -0.539040 3.441672 -0.309449
C40 -0.551511 2.595796 -1.331563
C41 -0.389162 1.243650 -1.145854
C42 -0.200259 0.729194 0.121916
C43 -0.232514 1.628247 1.181309
C44 -0.386423 2.969015 0.947229
C45 0.061161 -0.727034 0.371159
C46 0.312863 -1.578529 -0.685662
C47 0.651607 -2.889558 -0.414730
N48 0.689567 -3.358510 0.819843
C49 0.401564 -2.586010 1.826725
C50 0.086395 -1.257762 1.623751
C51 1.246863 -4.706398 1.029842
H52 2.319044 -4.702546 0.947473
H53 -0.930813 5.366604 0.230819
H54 -1.118337 5.116021 -1.310553
H55 -0.673140 2.924223 -2.192500
H56 -0.405079 0.671911 -1.880199
H57 -0.150545 1.318992 2.054563
H58 -0.383729 3.562711 1.663019
H59 0.254321 -1.276162 -1.561927
H60 0.860071 -3.457732 -1.121405
H61 0.407026 -2.932285 2.689649
H62 -0.110347 -0.716016 2.354103
H63 0.892987 -5.079195 1.928604
H64 0.766562 -5.367424 0.390229
}
basis={
set,orbital; default,avdz !for orbitals
set,jkfit; default,avdz/jkfit !for JK integrals
set,mp2fit; default,avdz/mp2fit !for E2disp/E2exch-disp
set,dflhf; default,avdz/jkfit !for LHF
}
! wf
ca=5101.2
cb=5102.2
!dimer
{df-hf,df_basis=jkfit,locorb=0}
edm=energy
! monomer A (host, inner part is dummy)
dummy,H37,C38,N39,C40,C41,C42,C43,C44,C45,C46,C47,N48,C49,C50,C51,H52,H53,H54,H55,H56,H57,H58,H59,H60,H61,H62,H63,H64
{df-hf,df_basis=jkfit,locorb=0; save,$ca}
ema=energy; sapt;monomerA
! monomer B (inner part, host is dummy)
dummy,H1,H2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,H13,H14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H25,H26,H27,H28,H29,H30,H31,H32,H33,H34,H35,H36
{df-hf,df_basis=jkfit,locorb=0; save,$cb}
emb=energy;sapt;monomerB
!interaction contributions
{sapt,SAPT_LEVEL=2;intermol,ca=$ca,cb=$cb,icpks=1,fitlevel=3
dfit,df_basis_coul=jkfit,df_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_hf-e1pol-e1ex-e2ind-e2exind
!=========DFT-SAPT at second order intermol. perturbation theory====
ca=5103.2; cb=5104.2 !sapt files;
!shifts for asymptotic correction to xc potential
eps_homo_pbe0_ca=-0.096300 !HOMO(monA)/PBE0 functional
eps_home_pbe0_cb=-0.229100 !HOMO(monA)/PBE0
ip_ca=0.1484 !exp. ionisation potential
ip_cb=0.2743 !exp. ionisation potential
shift_ca=ip_ca+eps_homo_pbe0_ca !shift for xc potential (monA)
shift_cb=ip_cb+eps_homo_pbe0_cb !shift for xc potential (monB)
!monomer A
dummy,H37,C38,N39,C40,C41,C42,C43,C44,C45,C46,C47,N48,C49,C50,C51,H52,H53,H54,H55,H56,H57,H58,H59,H60,H61,H62,H63,H64
{df-ks,pbex,pw91c,lhf;dftfac,0.75,1.0,0.25;asymp,shift_cb;save,$ca}
sapt;monomerA
!monomer B
dummy,H1,H2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,H13,H14,C15,C16,C17,C18,C19,C20,C21,C22,C23,C24,H25,H26,H27,H28,H29,H30,H31,H32,H33,H34,H35,H36
{df-ks,pbex,pw91c,lhf;dftfac,0.75,1.0,0.25;start,atdens;asymp,shift_ca;save,$cb}
sapt;monomerB
!interaction contributions
{sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=0,fitlevel=3,nlexfac=0.0
dfit,df_basis_coul=jkfit,df_basis_exch=jkfit,cfit_scf=3}
!add high-order approximation to obtain the total interaction energy
eint_dftsapt=e12tot+delta_hf
Results
===========
IMW Results
===========
[mH]
[kcal/mol] [kJ/mol]
E1pol 1179.38350720 ( 0.11793835E+04)
740.0738 3096.4714
E1exch -1294.95880771 ( -0.12949588E+04)
-812.5983 -3399.9143
E1exch(S2) 20.21746030 ( 0.20217460E+02)
12.6866 53.0809
E2ind(unc) -530.75556044 ( -0.53075556E+03)
-333.0539 -1393.4987
E2ind -293.11703187 ( -0.29311703E+03)
-183.9336 -769.5788
E2ind-exch 4.70932608 (
0.47093261E+01) 2.9551 12.3643
E2disp(unc) -84.29223468 ( -0.84292235E+02)
-52.8941 -221.3093
E2disp -30.76205980 ( -0.30762060E+02)
-19.3035 -80.7658
E2disp-exch(unc) 1.32069748 (
0.13206975E+01) 0.8287 3.4675
E2disp-exch 0.53023214 (
0.53023214E+00) 0.3327 1.3921
E1tot -115.57530051 ( -0.11557530E+03)
-72.5245 -303.4430
E2tot -318.63953345 ( -0.31863953E+03)
-199.9492 -836.5881
E1tot+E2tot -434.21483396 ( -0.43421483E+03)
-272.4737 -1140.0310
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20120808/a11f14d1/attachment.html>
More information about the Molpro-user
mailing list