Coupled-cluster theory in quantum chemistry
- 22 February 2007
- journal article
- research article
- Published by American Physical Society (APS) in Reviews of Modern Physics
- Vol. 79 (1), 291-352
- https://doi.org/10.1103/revmodphys.79.291
Abstract
Today, coupled-cluster theory offers the most accurate results among the practical ab initio electronic-structure theories applicable to moderate-sized molecules. Though it was originally proposed for problems in physics, it has seen its greatest development in chemistry, enabling an extensive range of applications to molecular structure, excited states, properties, and all kinds of spectroscopy. In this review, the essential aspects of the theory are explained and illustrated with informative numerical results.Keywords
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