BSSE and MP2 part error XYG3 functional
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10:12:08 AM PDT - Tue, Sep 1st 2015
Yes, I forgot. It is because I made several calculations. The only difference between the xyz file is the distance between CH3 and H2 which is 20A for the output dated 27th and 15A dated 1st.
I had the same error for both of cases..