Published in

American Institute of Physics, The Journal of Chemical Physics, 12(160), 2024

DOI: 10.1063/5.0199274

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Two determinant distinguishable cluster

Journal article published in 2024 by Thomas Schraivogel ORCID, Daniel Kats ORCID
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

A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD method in a new open-source package written in Julia called ElemCo.jl. The methods were benchmarked on singlet and triplet excited states of valence and Rydberg character, as well as for singlet–triplet gaps of diradicals. It is demonstrated that the distinguishable cluster approximation improves the accuracy of 2D-CCSD.