ArticleJournal of chemical theory and computation2025
Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI.
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 3 papers.
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3 citing papers in PubMed.
- Generalization of Bleaney's Theory.The journal of physical chemistry. A · 2026Article
- A Graph-Based Algorithm for Computing Matrix Elements of Arbitrary Operators between Configuration State Functions.The journal of physical chemistry. A · 2026Article
- 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.The journal of physical chemistry. A · 2025Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
Spin-adapted configuration state functions (CSFs) provide a compact many-electron basis for open-shell molecules. This basis is employed in one flavor of the recently introduced iterative configuration expansion (ICE) selected CI method. In this work, we implemented spin-dependent operators like spin-orbit coupling and direct spin-spin coupling for use in quasidegenerate perturbation theory on top of nonrelativistic/scalar-relativistic ICE wave functions. At the core of the new implementation are matrix elements of spin tensor excitation operators between CSFs, which are evaluated as products of orbital-specific factors. Two applications, the electron paramagnetic resonance g-factors of a Mo
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