An Embedded Fragment Method for Molecules in Strong Magnetic Fields

Autor: Speake, Benjamin T., Irons, Tom J. P., Wibowo, Meilani, Johnson, Andrew G., David, Grégoire, Teale, Andrew M.

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (12), pp.7412-7427. ⟨10.1021/acs.jctc.2c00865⟩

International audience; 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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffb3814b0f7cec523716f886f3eddd61
https://pubmed.ncbi.nlm.nih.gov/36414537

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