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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| 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 |