Abstract
The classical configuration interaction method is presented in a straightforward manner. The emphasis is on conceptual and computational details in order to give the beginner a better physical insight and a working knowledge of the method. After having discussed how the configuration interaction method handles the electron correlation problem it is shown how to construct symmetry-and spin-adapted multi-electron wave functions which are the most appropriate to carry out actual calculations. By using various theorems and rules it is explained how to construct matrix elements between electron configurations of different degree of excitation. Finally a few shortcomings of the method are mentioned together with recent developments improving the computational methodology.
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© 1981 D. Reidel Publishing Company, Dordrecht, Holland
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Nagy Otto, B. (1981). The Configuration Interaction Method. In: Csizmadia, I.G., Daudel, R. (eds) Computational Theoretical Organic Chemistry. NATO Advanced Study Institutes Series, vol 67. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-8472-1_5
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DOI: https://doi.org/10.1007/978-94-009-8472-1_5
Publisher Name: Springer, Dordrecht
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