  Atomic partial charges are parameters of key importance in the simulation of
Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the
distance more slowly than van der Waals interactions. But despite its
relevance, there is no method to unambiguously assign charges to each atom,
since atomic charges are not quantum observables. There are several methods
that allow the calculation of atomic charges, most of them starting from the
wavefunction or the electronic density or the system, as obtained with quantum
mechanical calculations. In this work, we describe the most common methods
employed to calculate atomic charges in MOFs. In order to show the influence
that even small variations of structure have on atomic charges, we present the
results that we obtained for DMOF-1. We also discuss the effect that small
variations of atomic charges have on the predicted structural properties
IRMOF-1.
