For the calculation of the repulsive/dispersive energy component, a pairwise potential function denoted U 0Ii,lJj r/d is used. This pairwise function describes the interaction between atom i in molecule I in the central unit cell, indexed 0, with atom j in molecule J in a periodic image of the central unit cell, indexed l. Several analytical forms can be used for this potential including the Lennard-Jones and Mie potentials, but we will focus on the Buckingham potential due to its near-ubiquitous use in modern CSP applications. The Buckingham potential between atoms 0Ii and lJj,