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American Institute of Physics, The Journal of Chemical Physics, 19(155), p. 191101, 2021

DOI: 10.1063/5.0072495

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Transcorrelated coupled cluster methods

Journal article published in 2021 by Thomas Schraivogel ORCID, Aron J. Cohen ORCID, Ali Alavi 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

Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantization, which results in up to three-body integrals. The coupled cluster with singles and doubles equations on this transformed Hamiltonian are formulated and implemented. It is demonstrated that the resulting methods have a superior basis set convergence and accuracy to the corresponding conventional and explicitly correlated methods. Additionally, approximations for three-body integrals are suggested and tested.