Chapter 10. Ab Initio Molecular Orbital Calculations

Summary

The signal development of 20th century physical chemistry was quantum mechanics. For most of the century, however, the equations of quantum chemistry were too difficult to be solved. Only in the last decade have we seen computer hardware powerful enough and software sophisticated enough to permit solution of practical problems in research and industrial applications. Two major molecular orbital implementations, Gaussian© and GAMESS, are discussed in this chapter and examples are given showing that the methods are open ended and that we may expect a continuation and augmentation of computational quantum chemistry in the decades to come. Several of the Computer Projects connect with the research literature and lead to extensions suitable for undergraduate or MS thesis projects.