This computational effort can be reduced by introducing a cutoff λ for neglecting the interaction between monomers (fragments and/or caps) based on their distance. Here, we skip those terms in Eq. ( ), , and ( ) for which the two monomers (fragments and/or caps) are further apart than λ, where the distance is measured as the shortest distance between any two of their atoms. Such a simple distance-based screening is commonly employed in the context of many-body expansions . It can significantly reduce the number of required single-point calculations (see Table ) and restores a linear scaling of the computational effort with the system size.