Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions

[Image: see text] We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to...

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Detalles Bibliográficos
Autores principales: Giese, Timothy J., Chen, Haoyuan, Huang, Ming, York, Darrin M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985928/
https://www.ncbi.nlm.nih.gov/pubmed/24803856
http://dx.doi.org/10.1021/ct401035t

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985928/
https://www.ncbi.nlm.nih.gov/pubmed/24803856
http://dx.doi.org/10.1021/ct401035t

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