What is the best multireference coupled-cluster method?

Thomas Jagau, Johannes Gutenberg-Unversity, Mainz, Germany

Journal of Unsolved Questions, 1, 1, Open Questions, 4-7, 2011 (Received December 27th 2010, published online December 28th 2010)

Among the most interesting problems in state-of-the-art theoretical chemistry ranks the question: How can electronic states with multireference character be efficiently treated with chemical accuracy? Multireference problems include bond-breaking processes, biradicalic species, as well as many transition-metal compounds. Their thorough understanding is of great interest for different branches of chemistry and related applied sciences.

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Keywords: Theoretical Chemistry, Multireference Coupled-Cluster Theory