Abstract
The computational problems related to the theoretical lectures are outlined. The problems cover conformational energy surfaces, optimization of transition structures, the MCSCF method applied to chemical reactivity, solvent effect and variational transition state theory.
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Bottoni, A., Duran, M., Lluch, J.M., Peterson, M.R. (1989). Practical Applications of New Theoretical Concepts in Organic Chemistry. In: Beltrán, J., Csizmadia, I.G. (eds) New Theoretical Concepts for Understanding Organic Reactions. NATO ASI Series, vol 267. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2313-3_13
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DOI: https://doi.org/10.1007/978-94-009-2313-3_13
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