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Equations-of-motion method including renormalization and double-excitation mixing

Shibuya, Tai-Ichi and Rose, John and McKoy, Vincent (1973) Equations-of-motion method including renormalization and double-excitation mixing. Journal of Chemical Physics, 58 (2). pp. 500-507. ISSN 0021-9606. doi:10.1063/1.1679230.

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The equations‐of‐motion method is discussed as an approach to calculating excitation energies and transition moments directly. The proposed solution [T. Shibuya and V. McKoy, Phys. Rev. A 2, 2208 (1970)] of these equations is extended in two ways. First we include the proper renormalization of the equations with respect to the ground state particle‐hole densities. We then show how to include the effects of two‐particle‐hole components in excited states which are primarily single‐particle‐hole states. This is seen to be equivalent to a single‐particle‐hole theory with a normalized interaction. Applications to various diatomic and polyatomic molecules indicate that the theory can predict excitation energies and transition moments accurately and economically.

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Additional Information:© 1973 The American Institute of Physics. Received 20 August 1971. Work supported in part by a grant from the National Science Foundation.
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics4317
Issue or Number:2
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33047
Deposited By: Tony Diaz
Deposited On:09 Aug 2012 23:23
Last Modified:09 Nov 2021 21:32

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