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Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy
[Image: see text] Herein, we introduce a fragment-based local coupled cluster embedding approach for the accurate quantification and analysis of noncovalent interactions in molecular aggregates. Our scheme combines two different expansions of the domain-based local pair natural orbital coupled clust...
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| Gepubliceerd in: | J Chem Theory Comput |
|---|---|
| Hoofdauteurs: | , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
American
Chemical Society
2021
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| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8190956/ https://ncbi.nlm.nih.gov/pubmed/34037397 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.1c00005 |
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