New Approach for Correcting Noncovalent Interactions in Semiempirical Quantum Mechanical Methods: The Importance of Multiple-Orientation Sampling

[Image: see text] A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the procedure can be applied to other semiempirical...

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Detalles Bibliográficos
Autores principales: Pérez-Tabero, Sergio, Fernández, Berta, Cabaleiro-Lago, Enrique M., Martínez-Núñez, Emilio, Vázquez, Saulo A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8486165/
https://www.ncbi.nlm.nih.gov/pubmed/34424696
http://dx.doi.org/10.1021/acs.jctc.1c00365

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