Computing ro‐vibrational spectra of van der Waals molecules
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Bibliographic record
Abstract
Abstract This article reviews methods for computing ro‐vibrational spectra of van der Waals molecules. Due to the presence of large‐amplitude motion, calculations often play an important role in assigning and understanding the spectra of van der Waals molecules. Fortunately, it is possible to make usefully accurate calculations because important parts of the spectrum can be understood by doing calculations that omit the intramolecular coordinates. In this article, we present new ideas for deriving kinetic energy operators and discuss choosing basis functions and doing the matrix–vector products that are required to obtain a spectrum using the Lanczos algorithm. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 952–963 DOI: 10.1002/wcms.73 This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy
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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 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| 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