Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms
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Bibliographic record
Abstract
Magnetically perturbed time-dependent density functional theory is applied to the calculation of the magnetic circular dichroism (MCD) B terms of closed shell molecules. Two approaches to evaluating B term parameters are described: a sum-over-states-type approach and an approach based on the direct solution of the matrix equations. The advantages and disadvantages and technical challenges of each approach are described. The interpretation of the parameters in terms of ground and excited state perturbations are discussed. Several applications of the methodology are described. Calculations of the MCD of ethene are used to compare the sum-over-states and direct solution approaches and to illustrate the potential for analysis. The other applications involving azabenzes, sulfur-nitrogen heterocycles and quinone molecules are compared with experiment and other theoretical calculations. For the most part, all important features of the observed spectra are reproduced.
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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 | 0.000 | 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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it