4.7 Article

Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 13, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.4757728

Keywords

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Funding

  1. Deutsche Forschungsgemeinschaft [KO 2337/4-1, KO 2337/3-1]

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The reason for the lack of size extensivity in the valence space in current implementations of internally contracted multireference coupled cluster theories is the procedure used to eliminate redundant components from the cluster operator. We present a simple way to restore full size extensivity by performing this critical step in a basis of excitation operators that are normal ordered with respect to the multiconfigurational reference function. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757728]

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