articleReviews of Modern PhysicsFeb 22, 2007Closed access

Coupled-cluster theory in quantum chemistry

University of Florida

Indexed incrossref

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.

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Authors

2

Topics & keywords

Keywords
  • Physics
  • Quantum chemistry
  • Cluster (spacecraft)
  • Electronic structure
  • Ab initio
  • Coupled cluster
  • Excited state
  • Theoretical physics
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