Parameterized Bases for Calculating Vibrational Spectra Directly from ab Initio Data Using Rectangular Collocation
Bibliographic record
Abstract
We compared different parametrized bases for computing anharmonic vibrational spectra using a new version of the rectangular collocation-optimization method of Manzhos and Carrington (Can. J. Chem. 2009, 87, 864; Chem. Phys. Lett. 2011, 511, 434). The method enables one to compute a small number of vibrational levels with an ultrasmall basis set without a potential function. To test the ideas, parametrized uncoupled and coupled Gaussian functions as well as direct-product and coupled Hermite basis sets are used to compute four low-lying vibrational energy levels of H2O on model harmonic and anharmonic uncoupled (polynomial) potential energy surfaces. In addition, we compute levels directly from ab initio points and thereby include all coupling and anharmonicity. We conclude that uncoupled parametrized Gaussian and Hermite functions are a good choice for anharmonic and coupled problems.
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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 | 0.000 | 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 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".