Fundamental Concepts A Tutorial

In Volume 5 of this series, R. J. Bartlett and J. E Stanton authored a popular tutorial on applications of post-Hartree-Fock methods. Here in Chapter 2, Dr. T. Daniel Crawford and Professor Henry F. Schaefer III explore coupled cluster theory in great depth. Despite the depth, the treatment is brilliantly clear. Beginning with fundamental concepts of cluster expansion of the wavefunction, the authors provide the formal theory and the derivation of the coupled cluster equations. This is followed by thorough explanations of diagrammatic representations, the connection to many-bodied perturbation theory, and computer implementation of the method. Directions for future developments are laid out. 

This chapter provides a tutorial on the fundamental concept of Parallel factor (PARAFAC) analysis and a practical example of its application. PARAFAC, which attains clarity and simplicity in sorting out convoluted information of highly complex chemical systems, is a powerful and versatile tool for the detailed analysis of multi-way data, which is a dataset represented as a multidimensional array. Its intriguing idea to condense the essence of the information present in the multi-way data into a very compact matrix representation referred to as scores and loadings has gained considerable popularity among scientists in many different areas of research activities. 

The goal of this chapter is not to present an exhaustive collection of all of the research on this topic, but to provide a clear tutorial-style overview of the fundamental concepts aided by illustrative examples and informative schematics. Three types of ion pair templation strategies are described, namely, the use of integrated ionic components, the use of discrete ion templates, and traceless ion pair templation. These approaches can produce systems capable of two different functional behaviors by virtue of their synergistic properties. 

Student CD-ROM, a student tutorial resource, supports the goals of the fifth edition by helping students visualize molecular behavior and manipulate molecules in three dimensions. Animations and videos are also included. This CD is intended as a review tool for students, allowing them to brush up on basic concepts and fill in any gaps in their fundamental knowledge. 

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