Computational chemistry is a major field in chemical sciences and is rapidly gaining popularity as a central tool to provide insights and predictions on experimental systems. New computational methods are being developed to improve accuracy or increase computational efficiency. Combined with the improvements in the computing power of modern processors, these advances make computational modelling of realistic chemical systems increasingly valuable and common. For example, molecular dynamics (MD) have found numerous applications in the simulation of large organic systems, such as proteins 2 and polymers. Quantum mechanical (QM) calculations are used for smaller (typically up to 200 atoms) yet extremely diverse systems. By computing the approximate wave function or electron density, one gains access to a whole range of valuable fundamental insights. Structural, electronic, and energetic properties are of great interest in fundamental and mechanistic studies. Moreover, these calculations can provide properties such as NMR shifts, absorption spectra, EPR spectra and Mössbauer isomer shifts. Accordingly, a large number of researchers can benefit from chemical modelling.