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 machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.004 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".