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.
Finally, we consider the diatomic triplet radicals NCl, NBr, and NI, for which ∆ g⊥ was computed using the (12e, 8o) active space (Figure 13)
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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.