Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory

[Image: see text] We describe and test on some organic reactions a parallel implementation strategy to compute anharmonic constants, which are employed in semiclassical transition state theory reaction rate calculations. Our software can interface with any quantum chemistry code capable of a single...

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Detalles Bibliográficos
Autores principales: Mandelli, Giacomo, Aieta, Chiara, Ceotto, Michele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830048/
https://www.ncbi.nlm.nih.gov/pubmed/34995057
http://dx.doi.org/10.1021/acs.jctc.1c01143

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830048/
https://www.ncbi.nlm.nih.gov/pubmed/34995057
http://dx.doi.org/10.1021/acs.jctc.1c01143

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