Selecting an Appropriate Theoretical Method

In this chapter, we will consider the other half of a model chemistry definition the theoretical method used to model the molecular system. This chapter will serve as an introductory survey of the major classes of electronic structure calculations. The examples and exercises will compare the strengths and weaknesses of various specific methods in more detail. The final section of the chapter considers the CPU, memory and disk resource requirements of the various methods. 

We will complete our consideration of model chemistries in Chapter 7, which describes compound methods for computing very accurate energies. It also includes a section discussing the relative accuracies of various model chemistries, as measured by their performance on the G2 set of test computations (see page 146). 

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Chapter 6, Selecting an Appropriate Theoretical Method, discusses the model chemistry concept introduced in Chapter 1 in detail. It covers the strengths, computational cost and limitations of a variety of popular methods, beginning with semi-empirical models and continuing through Hartree-Fock, Density Functional Theory, and electron correlation methods. 

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