2021
DOI: 10.48550/arxiv.2109.11182
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Transcorrelated coupled cluster methods

Thomas Schraivogel,
Aron J. Cohen,
Ali Alavi
et al.

Abstract: Transcorrelated coupled cluster and distinguishable cluster methods are presented.The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, 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, … Show more

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