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Tensor-Hypercontracted MP2 First Derivatives: Runtime and Memory Efficient Computation of Hyperfine Coupling Constants

[Image: see text] We employ our recently introduced tensor-hypercontracted (THC) second-order Møller–Plesset perturbation theory (MP2) method [Bangerter, F. H., Glasbrenner, M., Ochsenfeld, C. J. Chem. Theory Comput.2021, 17, 211–221] for the computation of hyperfine coupling constants (HFCCs). The...

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Detalles Bibliográficos
Autores principales:	Bangerter, Felix H., Glasbrenner, Michael, Ochsenfeld, Christian
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476664/ https://www.ncbi.nlm.nih.gov/pubmed/35943450 http://dx.doi.org/10.1021/acs.jctc.2c00118

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