Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes

[Image: see text] Multireference methods are known for their ability to accurately treat states of very different nature in many molecular systems, facilitating high-quality simulations of a large variety of spectroscopic techniques. Here, we couple the multiconfigurational restricted active space s...

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Detalles Bibliográficos
Autores principales: Montorsi, Francesco, Segatta, Francesco, Nenov, Artur, Mukamel, Shaul, Garavelli, Marco
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830047/
https://www.ncbi.nlm.nih.gov/pubmed/35073066
http://dx.doi.org/10.1021/acs.jctc.1c00566

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8830047/
https://www.ncbi.nlm.nih.gov/pubmed/35073066
http://dx.doi.org/10.1021/acs.jctc.1c00566

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