ArticleJournal of chemical theory and computation2025
Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Lead(II) Imides: A New Family of Photoluminescent Heavy Main-Group Compounds With Oxidatively Induced Nitrene Reactivity.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Scalable Correlated Local Approaches for Computing Valence and Core-Level Ionization Energies in Large Molecules.Journal of chemical theory and computation · 2026Article
- Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.Journal of chemical theory and computation · 2026Article
- An Improved Virtual Orbital Driven Similarity Renormalization Group Approach for Core-Ionized and Core-Excited States.Journal of chemical theory and computation · 2025Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
X-ray absorption spectroscopy (XAS) is a powerful method for exploring molecular electronic structure by exciting core electrons into higher unoccupied molecular orbitals. In this study, we present the first integration of the spin-unrestricted similarity-transformed equation-of-motion coupled cluster method (CVS-USTEOM-CCSD) for core-excited and core-ionized states into the ORCA quantum chemistry package. Using the core-valence separation (CVS) approach, we evaluate the accuracy of CVS-USTEOM-CCSD across 13 open-shell organic systems, covering over 20 core excitations with diverse spin multiplicities (doublet, triplet, and quartet). The implementation leverages automated active space selection, incorporating CIS natural orbitals to efficiently capture electronic transitions. We benchmark the predicted K- and L-edge spectra against experimental data, underscoring the accuracy of the CVS-USTEOM-CCSD method for high-precision core excitation studies.
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Registered trials
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