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Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
[Image: see text] In this work, we explore the accuracy of post-Hartree–Fock (HF) methods and double-hybrid density functional theory (DFT) for the computation of solid-state NMR chemical shifts. We apply an embedded cluster approach and investigate the convergence with cluster size and embedding fo...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7659039/ https://ncbi.nlm.nih.gov/pubmed/32966067 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00067 |
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