Multicentre two-electron Coulomb and exchange integrals over Slater functions evaluated using a generalized algorithm based on nonlinear transformations
Bibliographic record
Abstract
When calculating molecular electronic energies, the contributions involving the Coulomb operator for bielectronic terms are required rapidly and to high chemically significant accuracy. The atomic orbital basis functions chosen in the present work are Slater-type functions (STFs). These functions can be expressed as finite linear combinations of B functions which are suitable to apply the Fourier-transform method. The difficulties of the numerical evaluation of the analytic expressions of the integrals of interest arise mainly from the presence of two- or three-dimensional integral representations. In this work, we present a generalized algorithm for a precise and fast numerical evaluation of molecular integrals over STFs. Numerical results obtained with C 2 H 2 , C 2 H 4 and CH 4 molecules show the efficiency of the approach presented in this work. Comparisons with the existing codes are also listed.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 0.001 |
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".