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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| 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 |