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

os snow6.junk at gmail.com
Thu Nov 24 02:35:42 GMT 2011


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.

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