The ab initio computation of molecular electronic structure - whether through density functionals or correlated wavefunctions - is very widely and successfully used for the prediction of structure, properties and reactivity. However, the application to systems where electron correlation effects are strong, for example when chemical bonds are broken, or in multiple-open-shell systems such as molecular magnets, remains a significant challenge. Standard approaches based on a single dominant configuration, which are polynomial scaling in their resource demands, do not work well when there are many equally-important configurations, yet multi reference approaches that can overcome this problem are typically too expensive because of factorial scaling, and difficult to make size-extensive. In this talk I will discuss variants of the standard projection coupled-cluster single-reference approach that provide a much better description of strong correlation effects.

Quasi-variational coupled cluster theory

248th National Meeting (2014)

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