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Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems
[Image: see text] We present a novel multiscale approach to study the electronic structure of open shell molecular systems embedded in an external environment. The method is based on the coupling of multilevel Hartree–Fock (MLHF) and Density Functional Theory (MLDFT), suitably extended to the unrest...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10018740/ https://www.ncbi.nlm.nih.gov/pubmed/36780359 http://dx.doi.org/10.1021/acs.jctc.2c00805 |