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Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework
[Image: see text] Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory into a series of chemically meaningful contributions and has found widespread applicat...
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| Pubblicato in: | J Chem Theory Comput |
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| Autori principali: | , , , |
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American
Chemical Society
2019
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| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6728066/ https://ncbi.nlm.nih.gov/pubmed/30702888 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01145 |
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