Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H <sub>2</sub> O-CO
Bibliographic record
Abstract
We report energy levels of H2O-CO computed with a large product contracted (PC) basis. Intra-molecular levels are obtained using a large basis of products of contracted intra-molecular functions and contracted inter-molecular functions. To determine the size of the contracted inter-molecular basis required to achieve convergence, we compute inter-molecular levels without contracting the inter-molecular basis. We call this a |v,L⟩ basis. We find that a large contracted inter-molecular basis is necessary. Previous calculations with a smaller inter-molecular basis have convergence errors similar to those caused by using the rigid-monomer approximation. For example, the largest relative splitting error is 37%. Owing to the size of the inter-molecular basis, a quadrature-point intermediate matrix F, rather than a DVR-point intermediate matrix F, and MPI parallelisation are important for reducing the calculation time.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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".