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Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species
[Image: see text] Benchmarking molecular properties with Gaussian-type orbital (GTO) basis sets can be challenging, because one has to assume that the computed property is at the complete basis set (CBS) limit, without a robust measure of the error. Multiwavelet (MW) bases can be systematically impr...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467643/ https://www.ncbi.nlm.nih.gov/pubmed/32544327 http://dx.doi.org/10.1021/acs.jctc.0c00128 |