Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model

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Abstract

A general theory for perturbative expansions of similarity-transformed matrices was derived via a Lowdin-style partitioning of the transformed matrix. For demonstration purposes, the resultant scheme was applied to the problem of developing new perturbative corrections on top of coupled-cluster theory.

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Gwaltney, S. R., Sherrill, C. D., Head-Gordon, M., & Krylov, A. I. (2000). Second-order perturbation corrections to singles and doubles coupled-cluster methods: general theory and application to the valence optimized doubles model. Journal of Chemical Physics, 113(9), 3548–3560. https://doi.org/10.1063/1.1286597

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