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Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis
We examine interatomic interactions for rare gas dimers using the density-based energy decomposition analysis (DEDA) in conjunction with computational results from CCSD(T) at the complete basis set (CBS) limit. The unique DEDA capability of separating frozen density interactions from density relaxat...
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| Päätekijät: | , , , |
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| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
AIP Publishing LLC
2014
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4048451/ https://ncbi.nlm.nih.gov/pubmed/24908000 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4881255 |
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