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Schraivogel T, Kats D. Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states. J Chem Phys. 2021;155(6):064101doi: 10.1063/5.0059181.
Schraivogel, T., & Kats, D. (2021). Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states. The Journal of chemical physics, 155(6), 064101. https://doi.org/10.1063/5.0059181
Schraivogel, Thomas, and Kats, Daniel. "Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states." The Journal of chemical physics vol. 155,6 (2021): 064101. doi: https://doi.org/10.1063/5.0059181
Schraivogel T, Kats D. Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states. J Chem Phys. 2021 Aug 14;155(6):064101. doi: 10.1063/5.0059181. PMID: 34391360.
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J Chem Phys. 2021 Aug 14;155(6):064101. doi: 10.1063/5.0059181.

Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states.

The Journal of chemical physics

Thomas Schraivogel, Daniel Kats

Affiliations

  1. Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.

PMID: 34391360 DOI: 10.1063/5.0059181

Abstract

The distinguishable cluster approximation for triple excitations has been applied to calculate thermochemical properties and excited states involving closed-shell and open-shell species, such as small molecules, 3d transition metal atoms, ozone, and an iron-porphyrin model. Excitation energies have been computed using the ΔCC approach by directly optimizing the excited states. A fixed-reference technique has been introduced to target selected spin-states for open-shell molecular systems. The distinguishable cluster approximation consistently improves coupled cluster with singles doubles and triples results for absolute and relative energies. For excited states dominated by a single configuration state function, the fixed-reference approach combined with high-level coupled-cluster methods has a comparable accuracy to the corresponding equation-of-motion coupled-cluster methods with a negligible amount of spin contamination.

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