New method of rapid and accurate evaluation for multicenter bielectronic integrals over B functions
Bibliographic record
Abstract
The Fourier transform approach to multicenter electronic integrals from molecules over Slater-type basis is briefly presented. A basis of B functions is used because of their compact Fourier transform. This leads to analytical expressions involving very oscillatory semi-infinite integrals for Coulomb and hybrid integrals over three and four atomic centers. These semi-infinite integrals are evaluated precisely and rapidly with the help of the new nonlinear HD and \documentclass{article}\pagestyle{empty}\begin{document}$H\overline{D}$\end{document} transformations which are based on the D and \documentclass{article}\pagestyle{empty}\begin{document}$\overline{D}$\end{document} transformations. Numerical values are tabulated and presented for a selection of molecular geometries and integrals with emphasis on improved precision and rapidity compared with alternatives methods. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 236–248, 2000
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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 | 0.003 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.002 | 0.002 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.005 | 0.003 |
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".