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physics.chem-ph2026
Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach
Nicholas Yiching Chiang, Rajat Majumder, Terrence L. Stahl +2
Spin-orbit coupling and electron correlation play important roles in a broad range of chemical and physical phenomena. In this work, we systematically assess the performance of sin…
physics.chem-ph2026
Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu. Sokolov
Accurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin-orbit coupling. Here, w…