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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2021
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| Materias: | |
| 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 |