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.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.