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Polarization of core orbitals and computation of nuclear quadrupole coupling constants using Gaussian basis sets
Most standard Gaussian basis sets for first row atoms, even large sets designed to converge on a ‘complete basis set’ limit, systematically overestimate the electric field gradient at nuclear sites for first row atoms, resulting in errors of up to 15% in the computation of nuclear quadrupole couplin...
Guardat en:
| Publicat a: | J Magn Reson |
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| Autor principal: | |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4501867/ https://ncbi.nlm.nih.gov/pubmed/26037137 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmr.2015.05.002 |
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