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Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2
[Image: see text] Determining conical intersection geometries is of key importance to understanding the photochemical reactivity of molecules. While many small- to medium-sized molecules can be treated accurately using multireference approaches, larger molecules require a less computationally demand...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8279405/ https://www.ncbi.nlm.nih.gov/pubmed/32302484 http://dx.doi.org/10.1021/acs.jctc.9b00917 |