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Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

[Image: see text] Pseudotetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional theory for computing singlet...

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Detalles Bibliográficos
Autores principales:	Sauza-de la Vega, Arturo, Pandharkar, Riddhish, Stroscio, Gautam D., Sarkar, Arup, Truhlar, Donald G., Gagliardi, Laura
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9516709/ https://www.ncbi.nlm.nih.gov/pubmed/36186551 http://dx.doi.org/10.1021/jacsau.2c00306

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