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 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 | 0.001 | 0.001 |
| 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) | 0.010 | 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".