[molpro-user] Lattice point of charges in Molpro vs Orca

[Quan Phung]

Dear Molpro users,

I'm trying to calculate Fe atom with 4 surrounding point charges.
The nuclear repulsion energy by Molpro is  -27.56070553 Ha.
However, both Orca and Molcas give -26.54614640 Ha.
Did I do something wrong?

Best regards,
Quan

Tthe Molpro input and the point charge files:
---------------------------------------------------------------------
Point charge in A
4
1.41198194, 1.41198194, 0.00000000, -1.0, 0
-1.41198194, 1.41198194, 0.00000000, -1.0, 0
1.41198194,-1.41198194, 0.00000000, -1.0, 0
-1.41198194,-1.41198194, 0.00000000, -1.0, 0

-------------------------------------------------------------------------
***,fe
memory,800,m
file,1,fe.int,new
 file,2,fe.wfu,new

SYMMETRY,NOSYM
orient,noorient
GPRINT,ORBITALS
geomtyp=xyz
geometry={
1
Fe
Fe     0.000000      0.000000    0.000000
}
LATTICE,INFILE=pc

SET,DKROLL=1

 basis=cc-pVDZ

{rhf
wf,24,1,4
}
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140407/bd8ac9b9/attachment.html>