Crystal orbital calculation of coupled Hartree–Fock dynamic (hyper)polarizabilities for prototype π-conjugated polymers
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Bibliographic record
Abstract
Ab initio static and dynamic (hyper)polarizability calculations at the time-dependent coupled-perturbed Hartree–Fock level have been carried out on polyyne, all-trans polyacetylene (PA), and trans-transoïd polymethineimine by a noniterative method. The dependence on basis set and on the number of neighboring unit cells exactly included has been investigated. The 6-31G basis set with nine neighboring unit cells, and long-range Coulomb interactions taken into account, was utilized in the final calculations. Although in many instances our results are the first that have been obtained we compare with oligomer calculations wherever possible. For PA the theoretical result is also compared with experiment and the main reasons for the existing discrepancy are addressed.
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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