In this work we have developed a framework for performing parameter estimation for a popular form of model commonly used in CSP applications. One of the main features of the methodology is the introduction of analytical relations for the derivatives of the parameter estimation merit function, which brings significant advantages over the numerical approaches commonly employed. The approach has required the development of new tools for the calculation of the intermolecular energy and for lattice minimisations, captured in the newly developed code CSO-RM.