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An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy
We assess the performance of different protocols for simulating excited-state x-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the maximum overlap method. The three protocols differ in the choic...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Crystallographic Association
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986275/ https://www.ncbi.nlm.nih.gov/pubmed/33786337 http://dx.doi.org/10.1063/4.0000070 |