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- W3189386833 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, 3 d 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." @default.
- W3189386833 created "2021-08-16" @default.
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- W3189386833 date "2021-08-14" @default.
- W3189386833 modified "2023-10-13" @default.
- W3189386833 title "Accuracy of the distinguishable cluster approximation for triple excitations for open-shell molecules and excited states" @default.
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- W3189386833 doi "https://doi.org/10.1063/5.0059181" @default.
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