Abstract
Configuration interaction with all single excited determinants, CIS, is an easy to use, cost effective method for surveying many excited states of chemical interest. Geometry optimization and vibrational frequency calculations can be carried out using analytical gradients, energy differences can be improved by second order perturbation theory, and large systems can be studied by direct methods. The capabilities and limitations of CIS are illustrated by calculations on the excitation energies of benzene, bicyclobutane and Li2Na2, optimized geometry and properties of n-π* excited state of formaldehyde, vibrational frequencies of n-π* excited acrolein, and excited state potential energy curves for breaking σ and π bonds. These examples are also used to discuss the practical aspects of CIS calculations.
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© 1993 Springer Science+Business Media Dordrecht
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Foresman, J.B., Schlegel, H.B. (1993). Application of the CI-Singles Method in Predicting the Energy, Properties, and Reactivity of Molecules in Their Excited States. In: Fausto, R. (eds) Recent Experimental and Computational Advances in Molecular Spectroscopy. NATO ASI Series, vol 406. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1974-0_2
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DOI: https://doi.org/10.1007/978-94-011-1974-0_2
Publisher Name: Springer, Dordrecht
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