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The Importance of Tight f Basis Functions for Heavy p-Block Oxides and Halides: A Parallel With Tight d functions in the Second Row
[Image: see text] It is well-known that both wave function ab initio and DFT calculations on second-row compounds exhibit anomalously slow basis set convergence unless the basis sets are augmented with additional “tight” (high-exponent) d functions, as in the cc-pV(n+d)Z and aug-cc-pV(n+d)Z basis se...
| 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/PMC10009808/ https://www.ncbi.nlm.nih.gov/pubmed/36854651 http://dx.doi.org/10.1021/acs.jpca.3c00544 |