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MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient?
[Image: see text] We have investigated the title question for the W4-08 thermochemical benchmark using l-saturated truncations of a large reference (REF) basis set, as well as for standard F12-optimized basis sets. With the REF basis set, the root-mean-square (RMS) contribution of i functions to the...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9234959/ https://www.ncbi.nlm.nih.gov/pubmed/35687124 http://dx.doi.org/10.1021/acs.jpca.2c02494 |