The use of quantum-chemical methods like XDM in the parameterization of dispersion interactions could provide new opportunities to develop more realistic force fields, as illustrated here in the cases of benzene, toluene, cyclohexane, n-pentane, and n-hexane. An immediate application of XDM will be to validate Lennard-Jones parameters of force fields to ensure that the molecular and atomic C 6 dispersion coefficients do not deviate from the XDM values by a large margin. XDM also provides an effective means to calculate the C 8 and C 10 dispersion coefficients, which are currently neglected from conventional molecularmechanical force fields. Parameterizing these terms had been impractical because the model is already underdetermined, but XDM could provide reasonable ab initio values. This suggests a general strategy for parameterizing the non-bonded parameters for force fields, where XDM is used to assign the atomic dispersion coefficients. The repulsive component could be derived from a QM potential energy surface, AIMD simulation, topological analysis of the electron density, or empirical fitting from molecular dynamics simulations of condensed states.