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WIREs Comput Mol Sci
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Excited state coupled cluster methods

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Abstract We review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Illustration of the compound index μi. μ specifies the orbital pair(s) involved in the excitation while i refers to the number of electrons promoted.

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Illustration of the generation of absorption spectra using the polarizable embedding method.

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Effective environment descriptions: a homogenous continuum versus an inhomogenous atomistic.

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Structures and molecular specifications for 4 different systems studied by advanced CC2 approaches. (Reprinted with permission from Ref 82. Copyright 2009 American Institute of Physics.)

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Error distributions according to the benchmark data from Sauer et al.61 The results are plotted as Gaussians designed to model the mean error and standard deviation for the considered benchmark set. The upper part of the figure includes all states (see Table 2 of Ref 61) while the lower figure corresponds to all states defined as pure single‐electron excitation (Table 4 of Ref 61—percentage of singles excitations in CC3 is larger than 90).

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Illustration of the computational flow of excited state coupled cluster calculations.

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