Excited state coupled cluster methods
Article first published online: 21 NOV 2011
Copyright © 2011 John Wiley & Sons, Ltd.
Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume 2, Issue 4, pages 566–584, July/August 2012
How to Cite
Sneskov, K. and Christiansen, O. (2012), Excited state coupled cluster methods. WIREs Comput Mol Sci, 2: 566–584. doi: 10.1002/wcms.99
- Issue published online: 15 JUN 2012
- Article first published online: 21 NOV 2011
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.