When the BSSE is very large, should I was the CounterPoise (CP) corrected interaction energy?
The Basis Set Superposition Error (BSSE) is present when performing simulations with DFT-codes using atom
centered basis sets.
It is good practice to check the magnitude of the BSSE for few configurations. The BSSE depends on your system and the basis set. We suggest to estimate the BSSE using the he CounterPoise (CP) correction and be sure that the CP correction is smaller than your required accuracy. In case the BSSE is very large we suggest change the basis set and/or increase the basis set multiplicity.
In some studies CP correction is used as corrected value for the interaction energy however, we do not recommend to do that.