Abstract
In Chapter 4 we learned about the general philosophy of approximations in quantum chemistry. This chapter is a short detour and discusses the two most widely used mathematical techniques of the solution: variation and perturbation theory. Both are powerful tools in the practical calculation of molecular properties. There are many different variations of these methods, and we will restrict our brief discussion to the simplest cases.
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André, J.-M., D. H. Mosley, M.-C. André, B. Champagne, E. Clementi, J. G. Fripiat, L. Leherte, L. Pisani, D. P. Vercauteren, and M. Vracko, Exploring Aspects of computational chemistry. Presses Universitaires de Namur, Namur, 1997. Details and derivation of the various perturbation expansion terms.
Atkins, P. W., Molecular Quantum Mechanics, 2nd ed. Oxford Univ. Press, New York, 1983. This provides more details and applications of variation and perturbation theory.
Szabo, A., and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. Macmillan, New York, 1982. This is a detailed description of perturbation theory and its application.
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© 1999 Springer Science+Business Media New York
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Veszprémi, T., Fehér, M. (1999). Methods of Solution. In: Quantum Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4189-9_5
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DOI: https://doi.org/10.1007/978-1-4615-4189-9_5
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4613-6879-3
Online ISBN: 978-1-4615-4189-9
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