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Correlation Consistent Basis Sets and Core Polarization Potentials for Al–Ar with ccECP Pseudopotentials
[Image: see text] New correlation consistent basis sets for the second-row atoms (Al–Ar) to be used with the neon-core correlation consistent effective core potentials (ccECPs) have been developed. The basis sets, denoted cc-pV(n+d)Z-ccECP (n = D, T, Q), include the “tight”-d functions that are know...
| 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/PMC9442647/ https://www.ncbi.nlm.nih.gov/pubmed/35976118 http://dx.doi.org/10.1021/acs.jpca.2c04446 |