ABSTRACT
In principle, this last chapter should serve as the capstone for all the material presented in the preceding parts of this book. The focus is on extending the methods of Chapters 5-9 that are adapted to curved manifolds in Chapter 11, to clusters of rigid linear and nonlinear molecules. The goal remains one of introducing pedagogical tools, rather than reviewing results from extensive simulations, or providing optimized tools ready for production runs. The quantum exploration of Lennard-Jones and other types of atomic clusters, is well on the way, with a large community still contributing heavily at the time of writing. We are unable to provide, let alone summarize, a complete list of references for the results from classical and quantum simulations of atomic clusters. However, the quantum simulations of molecular clusters beyond the dimers, and molecular liquids, are fields still in their infancies. Therefore, this chapter attempts to provide some of the wood and steel for the pioneering journey into this new frontier of knowledge. It is both humbling and awe inspiring to contemplate the vastness of what is left unexplored in this rich theoretical area. Our group has only just begun a few small scouting expeditions. These have already proved to require more methods, as, for example, the parameter space sweep technique for global minimization. This exciting area is likely to produce many more enhancements to the tools we have at our disposal, and it is likely to have a number of important applications.
