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American Institute of Physics, The Journal of Chemical Physics, 13(138), p. 134108

DOI: 10.1063/1.4796523

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Additional global internal contraction in variations of multireference equation of motion coupled cluster theory

Journal article published in 2013 by Ondřej Demel, Dipayan Datta ORCID, Marcel Nooijen
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)]10.1063/1.4766361 are presented that include additional correlation effects into the global, internally contracted similarity transformation, induced by the cluster operators. As a result the final uncontracted diagonalization space can be more compact than in the parent MR-EOMCC approach. A wide range of applications, including transition metal atomic excitation spectra, a large set of valence excited states of organic compounds, and potential energy surfaces of ground and excited states of butadiene, is presented to benchmark the applicability of the parent MR-EOMCC methodology and its new variations.