Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater–Condon and spin–orbit coupling parameters in d- and f-block ions

Slater–Condon parameters and the spin–orbit (SO) coupling constants for various oxidation states of transition metal ions (3d/4d/5d) and trivalent f-block ions were calculated using minimal active space complete active space self-consistent field (CASSCF)-SO methods in OpenMolcas. The SO coupling co...

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Detalles Bibliográficos
Autores principales: Walisinghe, Alvin J., Chilton, Nicholas F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9583075/
https://www.ncbi.nlm.nih.gov/pubmed/34623369
http://dx.doi.org/10.1039/d1dt02346b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9583075/
https://www.ncbi.nlm.nih.gov/pubmed/34623369
http://dx.doi.org/10.1039/d1dt02346b

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