SO-QDNEVPT2 improves g-tensor accuracy over SA-CASSCF on 23 molecules by consistent multistate treatment of correlation and SOC, with intruder-state fixes via level shifts and parameter guidelines.
We next analyze the tran- sition metal hydrides RhH 2, IrH2, and PdH (Figures 10 to 12) with d-block elements near the middle of tran- sition metal series
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Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical Guidelines
SO-QDNEVPT2 improves g-tensor accuracy over SA-CASSCF on 23 molecules by consistent multistate treatment of correlation and SOC, with intruder-state fixes via level shifts and parameter guidelines.