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...

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Detalles Bibliográficos
Autores principales: Pérez-Barcia, Álvaro, Cárdenas, Gustavo, Nogueira, Juan J., Mandado, Marcos
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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