Complete active space spin-flip methods (SF-CAS) offer an almost black-box single-reference framework for describing the electronic structure of ground and excited states of molecules that may exhibit strong electron correlations, such as metal complexes with multiple metal sites, or organic biradicals or polyradicals.  The challenge is to formulate and implement methods within this framework that are feasible enough to apply to relatively large molecules (for instance &gt;50 atoms), and accurate enough to be useful.  This talk will describe some recent progress towards this goal, with a focus on the methods as well as applications to large molecules with strongly correlated electrons.

Complete active space spin-flip methods for the electronic structure of molecules with strongly correlated electrons

250th National Meeting (2015)

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