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

https://doi.org/10.1063/5.0100165

Chakraborty, Arnab; Yuwono, Stephen H.; Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr (October 2022, The Journal of Chemical Physics)

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.
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Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning

https://doi.org/10.1021/acs.jpca.2c02243

Lu, Fenris; Cheng, Lixue; DiRisio, Ryan J.; Finney, Jacob M.; Boyer, Mark A.; Moonkaen, Pattarapon; Sun, Jiace; Lee, Sebastian J.; Deustua, J. Emiliano; Miller, Thomas F.; et al (June 2022, The Journal of Physical Chemistry A)

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Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations

https://doi.org/10.1063/1.5090346

Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun; Piecuch, Piotr (March 2019, The Journal of Chemical Physics)

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High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons

https://doi.org/10.1063/5.0045468

Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr (March 2021, The Journal of Chemical Physics)
The Ground State Electronic Energy of Benzene

https://doi.org/10.1021/acs.jpclett.0c02621

Eriksen, Janus J.; Anderson, Tyler A.; Deustua, J. Emiliano; Ghanem, Khaldoon; Hait, Diptarka; Hoffmann, Mark R.; Lee, Seunghoon; Levine, Daniel S.; Magoulas, Ilias; Shen, Jun; et al (October 2020, The Journal of Physical Chemistry Letters)
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Recent developments in the general atomic and molecular electronic structure system

https://doi.org/10.1063/5.0005188

Barca, Giuseppe M.; Bertoni, Colleen; Carrington, Laura; Datta, Dipayan; De Silva, Nuwan; Deustua, J. Emiliano; Fedorov, Dmitri G.; Gour, Jeffrey R.; Gunina, Anastasia O.; Guidez, Emilie; et al (April 2020, The Journal of Chemical Physics)

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