Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4757728
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Funding
- 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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