An Embedded Fragment Method for Molecules in Strong Magnetic Fields

[Image: see text] An extension of the embedded fragment method for calculations on molecular clusters is presented, which includes strong external magnetic fields. The approach is flexible, allowing for calculations at the Hartree–Fock, current-density-functional theory, Møller–Plesset perturbation...

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Detalles Bibliográficos
Autores principales: Speake, Benjamin T., Irons, Tom J. P., Wibowo, Meilani, Johnson, Andrew G., David, Grégoire, Teale, Andrew M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753591/
https://www.ncbi.nlm.nih.gov/pubmed/36414537
http://dx.doi.org/10.1021/acs.jctc.2c00865

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