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Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals
[Image: see text] We present correlation consistent basis sets for explicitly correlated (F12) calculations, denoted VnZ(-PP)-F12-wis (n = D,T), for the d-block elements. The cc-pVDZ-F12-wis basis set is contracted to [8s7p5d2f] for the 3d-block, while its ECP counterpart for the 4d and 5d-blocks, c...
| 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/PMC10500978/ https://www.ncbi.nlm.nih.gov/pubmed/37540641 http://dx.doi.org/10.1021/acs.jctc.3c00506 |