, where 𝑁 represents the number of CO2 molecules and ⊗ denotes the dyadic product). This tensor represents the orientation of all molecules and can be calculated over any number of simulation steps. By diagonalizing this tensor and feeding it to a powder averaging algorithm (here the algorithm reported by Alderman et al. is used), relative line shapes can be calculated very efficiently (in a matter of minutes on any recent desktop or laptop computer).