[molpro-user] question about DF-DFT-SAPT basis sets

[aditya chhikara]

Dear Molpro users,

I was trying to run a DF-DFT-SAPT calculation but I got the error:

? Error
? Basis set not found
? The problem occurs in load_basis

I think it's a problem with the basis sets for the density fitting part of
the calculation. Any suggestions would be greatly appreciated. I'm giving
the input file below,

regards,

Adi

Input file:

***************************************************

! dimer
memory,500,M
geomtyp=xyz
geometry={
25 ! number of atoms
bla
C1,-0.03536,1.46799,1.86207
C2,1.36108,1.46795,1.86207
C3,2.05927,0.25858,1.86207
C4,1.36102,-0.95075,1.86207
C5,-0.03543,-0.95072,1.86207
C6,-0.73361,0.25866,1.86207
H7,-0.57931,2.41021,1.86207
H8,1.90509,2.41014,1.86207
H9,3.14723,0.25855,1.86207
H10,1.90497,-1.89297,1.86207
H11,-0.57943,-1.89290,1.86207
H12,-1.82157,0.25869,1.86207
C13,-2.08233,-0.24134,-1.73795
C14,-1.38463,0.96921,-1.73793
C15,0.00909,0.97750,-1.73794
C16,0.70430,-0.24143,-1.73792
C17,0.00901,-1.46030,-1.73794
C18,-1.38472,-1.45192,-1.73792
H19,-3.16940,-0.24129,-1.73792
H20,-1.92741,1.91088,-1.73795
H21,0.56163,1.91339,-1.73791
H22,0.56146,-2.39624,-1.73792
H23,-1.92753,-2.39357,-1.73794
C24,2.14047,-0.24142,-1.73793
N25,3.32416,-0.24136,-1.73794
}
GTHRESH,ENERGY=1.d-8
CARTESIAN
BASIS aug-cc-pVDZ
{ks,lda}

!wf records
ca=2101.2
cb=2102.2
edm=energy

!monomer A
dummy,C1,C2,C3,C4,C5,C6,H7,H8,H9,H10,H11,H12
{ks,lda; asymp,0.0621851, save,$ca}
ema=energy
sapt;monomerA

!monomer B
dummy,C13,C14,C15,C16,C17,C18,H19,H20,H21,H22,H23,C24,N25
{ks,lda; asymp,0.072031107, save,$cb}
emb=energy
sapt;monomerB

!interaction contributions
{sapt;intermol,ca=$ca,cb=$cb,CPKSTHR=1.d-8,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}

esup=(edm-ema-emb)*1000. mH
dHF=esup-e1pol-e1ex-e2ind-e2exind

*************************************************************************************
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