ArticleStructural dynamics (Melville, N.Y.)2021
An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy.
Article in Structural dynamics (Melville, N.Y.), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States.Journal of chemical theory and computation · 2025Article
- Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory.Journal of chemical theory and computation · 2025Article
- Exploring the Influence of Approximations for Simulating Valence Excited X-ray Spectra.The journal of physical chemistry. A · 2024Article
- State-Specific Coupled-Cluster Methods for Excited States.Journal of chemical theory and computation · 2024Article
- A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation.Structural dynamics (Melville, N.Y.) · 2023Article
- Ultrafast Charge Relocation Dynamics in Enol-Keto Tautomerization Monitored with a Local Soft-X-ray Probe.The journal of physical chemistry letters · 2022Article
- Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes.Journal of chemical theory and computation · 2022Article
- Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.The Journal of chemical physics · 2021Article
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Authors and funding
6 authors.
Funding
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Abstract
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 choice of a reference configuration used to compute target states. Maximum-overlap-method time-dependent density functional theory is also considered. The performance of the different approaches is illustrated using uracil, thymine, and acetylacetone as benchmark systems. The results provide guidance for selecting an electronic structure method for modeling time-resolved x-ray absorption spectroscopy.
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