Coupled-cluster theory in quantum chemistry
2007; American Physical Society; Volume: 79; Issue: 1 Linguagem: Inglês
10.1103/revmodphys.79.291
ISSN1539-0756
AutoresRodney J. Bartlett, Monika Musiał,
Tópico(s)Catalysis and Oxidation Reactions
ResumoToday, 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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