3) Conformational sampling is greatly simplified by the interface. Using the software package CREST, conformational sampling can be performed like any other calculation. The result is an ensemble of conformers which can be inspected or filtered for further calculations. Moreover, constrained conformation searches can be performed, for example for transition states. To do so, CREST requires a specific input file which specifies the constraints as well as the unconstrained atoms. While it would be time-consuming and error-prone to create this file manually, CalcUS makes that process much faster: as with constrained optimizations, only the constrained distances/angles/dihedrals need to be specified. 4) NMR calculations can be useful for structure assignation and mechanistic studies. One challenge that render the process cumbersome is that QM software provide unique isotropic values for each atom of interest, while there are usually numerous chemically equivalent atoms. The values of these atoms need to be averaged to compare to the actual experimentally obtained chemical shift values. This step is done automatically by Cal-cUS, using Morgan's algorithm for the identification of chemically-equivalent atoms, saving time to the user. Furthermore, the computed isotropic values are not directly related to the experimental chemical shifts; they must be corrected using regression parameters (available for many theory models ). This correction can be performed directly in the interface by specifying the appropriate parameters.