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Spectroscopic techniques based on core-level excitations offer powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is challenging due to the significant influence of spin–orbit and multiplet effects. While scalar-relativistic effects can be incorporated with minimal computational cost, accounting for spin–orbit interactions requires complex frameworks that can be computationally expensive. In this work, we develop a reduced-cost state-interaction approach for simulating near-edge soft x-ray absorption spectra of closed-shell transition metal complexes with relativistic effects incorporated using the ZORA-Kohn–Sham Hamiltonian. The computed spectra closely agree with those obtained with state-of-the-art approaches. This methodology provides a practical and cost-effective alternative to more rigorous two-component methods, making it particularly valuable for large-scale calculations and applications such as resonant inelastic x-ray scattering simulations, where capturing a large number of excited states is essential.more » « lessFree, publicly-accessible full text available September 7, 2026
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Larsen, Christopher_B; Ledbetter, Kathryn; Nascimento, Daniel_R; Biasin, Elisa; Qureshi, Muhammad; Nowak, Stanisław_H; Sokaras, Dimosthenis; Govind, Niranjan; Cordones, Amy_A (, Journal of the American Chemical Society)
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