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American Institute of Physics, The Journal of Chemical Physics, 13(157), p. 134101, 2022

DOI: 10.1063/5.0100165

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Benchmarking the semi-stochastic CC(<b> P </b>;<b> Q </b>) approach for singlet–triplet gaps in biradicals

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

We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC( P; Q) framework is merged with the stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)]. In this work, we investigate the ability of the semi-stochastic CC( P; Q) methodology to recover the CCSDT energies of the lowest singlet and triplet states and the corresponding singlet–triplet gaps of biradical systems using methylene, (HFH), cyclobutadiene, cyclopentadienyl cation, and trimethylenemethane as examples.