[molpro-user] problem with the df-dft-sapt calculation

[os]

Hi,

I am trying to run DF-DFT-SAPT calculations on a bunch of MgO clusters 
with water. As my cluster size gets larger I am having hard time to get 
the DF-LHF calculation on MgO cluster to converge. I have attached a 
sample output that has wrong orbital energies and finally a wrong 
interaction energy.
Here I use a mixture  of AVQZ/AVDZ basis sets.

Thanks a lot in advance.

Ozan
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: 66_3.out_2
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20111123/1cdcc3fd/attachment.ksh>