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Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling

[Image: see text] Herein we describe Hyperion, a new program for computing relativistic picture-change-corrected magnetic resonance parameters from scalar relativistic active space wave functions, with or without spin–orbit coupling (SOC) included a posteriori. Hyperion also includes a new orbital d...

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Detalles Bibliográficos
Autores principales: Birnoschi, Letitia, Chilton, Nicholas F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367016/
https://www.ncbi.nlm.nih.gov/pubmed/35776849
http://dx.doi.org/10.1021/acs.jctc.2c00257

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