BSSE and MP2 part error XYG3 functional


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1:30:46 AM PDT - Tue, Sep 1st 2015
Hello,

Here is the output file :

output.

I understand that it is due to a dft convergence failed for the CH3 fragment. For 6-31G** basis set, I achieved to obtain total energy when I compute separetely the fragments. It is not yet done for aug-cc-pvQZ but I am trying.

I am sorry if I wasted your time,
Guillaume