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Corresponding Active Orbital Spaces along Chemical Reaction Paths

[Image: see text] The accuracy of reaction energy profiles calculated with multiconfigurational electronic structure methods and corrected by multireference perturbation theory depends crucially on consistent active orbital spaces selected along the reaction path. However, it has been challenging to...

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Detalles Bibliográficos
Autores principales: Bensberg, Moritz, Reiher, Markus
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9986954/
https://www.ncbi.nlm.nih.gov/pubmed/36802629
http://dx.doi.org/10.1021/acs.jpclett.2c03905