[molpro-user] DFT-SAPT calculation error question

[Artis Heath]

Dear Molpro users,

Any advice about this error message for a SAPT calculation?

*Error:*
 Density functional group LDA=DIRAC+VWN5
 Functional: DIRAC(Automatically generated
DIRAC)                              Gradient terms: 0
 Functional: VWN5(Automatically generated
VWN5)                                Gradient terms: 0
 Use grid at  1800.2

 Functional: DIRAC                     Factor:  1.0000
 Functional: VWN5                      Factor:  1.0000

 unknown radial quadrature scheme ~A
 GLOBAL ERROR fehler on processor   0

*Input file (atoms deleted)*
file,2,J-18-4-5.wfu
file,3,J-18-4-5.aux
memory,500,m
gthresh,energy=1.d-8,grid=1.d-8

gdirect

geomtyp=xyz
geometry={
28
1-2bps
*(atoms deleted for compression purposes)*
}

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

! wf
monA=4201.2
monB=4202.2

! monomer A (host, inner part is dummy)
dummy,N1,C2,O3,N4,C5,N6,C7,C8,H9,H10,H11,H12,H13
{df-ks,lda;
start,orbital=atdens;
save,$monA}
sapt;monomerA

! monomer B (inner part, host is dummy)
dummy,N14,C15,O16,N17,C18,O19,C20,C21,C22,H23,H24,H25,H26,H27,H28
{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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