BSSE correction for molecular crystals
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Dear CRYSTAL users,
I'm working with a molecular crystal, and I need to calculate the forces acting on the atoms in different configurations. We want to verify if the BSSE correction is important in the determination of forces. In addition, is the calculation of forces with MOLEBSSE comparable with the calculation without this correction, since we don't employ the reciprocal space in the first one?
We need some light on the right approach for the calculation with MOLEBSSE. We've tested a few configurations, and the resulting forces varie considerable. For instance, do we need to "isolate" all the molecules of the cell, or just one? Also, how big should the distance R and the number of neighbours to be searched be? In our system, the conventional cell has 4 homonuclear diatomic molecules.
