ArticleJournal of chemical theory and computation2023
An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT Approach.Journal of chemical theory and computation · 2026Article
- Phase Space Electronic Structure Theory: From Diatomic Lambda-Doubling to Macroscopic Einstein-de Haas.The journal of physical chemistry letters · 2026Article
- Multireference Modeling Reveals the Origins of L‑Edge X‑ray Absorption Features in Photoredox-Active Nickel Complexes.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Assessment of Grouped-Bath Configuration Interaction for Transition-Metal Complexes by L-Edge X-ray Spectra Calculations.Journal of chemical theory and computation · 2026Article
- Efficient Grouped-Bath Ansatz for Spin-Flip Nonorthogonal Configuration Interaction in Transition-Metal Charge-Transfer Complexes.Journal of chemical theory and computation · 2025Article
- An Ab Initio Correction Vector Restricted Active Space Approach to the L-Edge XAS and 2p3d RIXS Spectra of Transition Metal Complexes.Journal of chemical theory and computation · 2023Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We describe an ab initio approach to simulate L-edge X-ray absorption (XAS) and 2p3d resonant inelastic X-ray scattering (RIXS) spectroscopies. We model the strongly correlated electronic structure within a restricted active space and employ a correction vector formulation instead of sum-over-state expressions for the spectra, thus eliminating the need to calculate a large number of intermediate and final electronic states. We present benchmark simulations of the XAS and RIXS spectra of the iron complexes [FeCl
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Registered trials
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