ArticleThe journal of physical chemistry. A2025
General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Assessment of Grouped-Bath Configuration Interaction for Transition-Metal Complexes by L-Edge X-ray Spectra Calculations.Journal of chemical theory and computation · 2026Article
- Response of a General Restricted Open-Shell Hartree-Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties.The journal of physical chemistry. A · 2025Article
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4 authors.
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Abstract
In this paper we present the theory and implementation of the spin-orbit coupling and Zeeman operators in the context of quasi-degenerate perturbation theory into the general spin restricted open-shell configuration interaction singles method. The implementation of the mentioned operators allows for the calculation of magnetic circularly polarized dichroism (MCD), L-edge X-ray absorption spectra (XAS) and X-ray magnetic circularly polarized dichroism (XMCD) spectra. The method was tested on calculating the MCD spectra of isostructural complexes [LCr
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