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Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis
[Image: see text] Herein, an Energy Decomposition Analysis (EDA) scheme extended to the framework of QM/MM calculations in the context of electrostatic embeddings (QM/MM-EDA) including atomic charges and dipoles is applied to assess the effect of the QM region size on the convergence of the differen...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9930123/ https://www.ncbi.nlm.nih.gov/pubmed/36661314 http://dx.doi.org/10.1021/acs.jcim.2c01184 |