Calculation of the 4,5-dihydro-1,3,2-dithiazolyl radical g tensor components by the coupled-perturbed Kohn-Sham hybrid density functional and configuration interaction methods: a comparative study
Bibliographic record
Abstract
The g tensor components of the 4,5-dihydro-1,3,2-dithiazolyl (H2DTA•) radical, which is a basic building block for molecular magnets and spintronic devices, is calculated by the coupled-perturbed Kohn-Sham (CPKS) hybrid density functional (HDF) and multireference configuration interaction-sum over states (MRCI-SOS) techniques. In both methods, the diagonalized g tensor principal axes are found to be aligned with the radical's inertial axes. The tensor components are in very good agreement with those determined experimentally by electron paramagnetic resonance (EPR) spectroscopy. The MRCI technique produced g tensor components that are more accurate than those obtained by the CPKS-HDF method. Nonetheless, to get reasonable MRCI results, one must include the in-plane and out-of-plane interactions in an unbiased way. The minimum reference space that satisfies these conditions is generated from a complete active space of nine electrons in six orbitals [CAS(9,6)] and contains a(1), a(2), b(1) and b(2) type orbitals. In addition, the number of roots in the MRCI-SOS g tensor expansion should include all excited states that range from 0 to 56,000 cm(-1). The most accurate results are obtained using an MRCI-SOS/CAS(13,9) calculation. These g tensor components are within the experimental accuracy range of 1000 ppm. The one- and two-electron contributions to the g tensor components are separated and individually analyzed. The very good agreement with experiment opens the door for further accurate calculations of spin Hamiltonian tensors of larger DTA• radicals.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".