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...

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Detalles Bibliográficos
Autores principales: Giovannini, Tommaso, Marrazzini, Gioia, Scavino, Marco, Koch, Henrik, Cappelli, Chiara
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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