[molpro-user] SAPT calculation error

[Artis Heath]

Dear Molpro users,

Any advice about this error message for a SAPT calculation?

 Transform atomic integrals
 ==========================
 ?ERROR IN GET_INFO: RECORD    6101.2 CONTAINS WRONG BASIS DIMENSION:
1063    0    0    0    0    0    0    0

 GLOBAL ERROR fehler on processor   0

Here's a compressed input deck:

file,2,aug.wfu,new
file,3,aug.aux,new
memory,500,m
gthresh,energy=1.d-8,grid=1.d-8

gdirect

geomtyp=xyz
geometry={
59
complex2
(I deleted the atoms from here for compression purposes.)
}

basis={
default,avdz
set,jkfit
default,vtz/jkfit
set,mp2fit
default,avdz/mp2fit}
int

! wf
monA=6101.2
monB=6102.2

! monomer A (host, inner part is dummy)
dummy,H1,N2,C3,N4,C5,C6,C7,N8,N9,C10,N11,H12,H13,H14,H15,H45,N46,C47,O48,N49,C50,O51,C52,C53,C54,H55,H56,H57,H58,H59
{df-ks,lda;
start,orbital=atdens;
save,$monA}
sapt;monomerA

! monomer B (inner part, host is dummy)
dummy,H16,N17,C18,O19,N20,C21,N22,C23,C24,H25,H26,H27,H28,H29,N30,C31,N32,N33,C34,C35,C36,O37,N38,C39,N40,H41,H42,H43,H44
{df-ks,lda;
start,orbital=atdens;
save,$monB}
sapt;monomerB

! SAPT interaction energy
grid; gridthr,1d-5
{sapt;intermol,ca=$monA,cb=$monB,icpks=0,fitlevel=3
dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}

Kindest regards,

Artis
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