BSSE and MP2 part error XYG3 functional


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Forum Vet
10:36:17 AM PDT - Tue, Sep 1st 2015
OK
First finding: if you changes the basis set to spherical, the convergence problems vanishes.


BASIS spherical
* library aug-cc-pvQZ
bqC library C aug-cc-pvQZ
bqH library H aug-cc-pvQZ
END