Multicentre two-electron Coulomb and exchange integrals over Slater functions evaluated using a generalized algorithm based on nonlinear transformations
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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 C2H2, C2H4 and CH4 molecules show the efficiency of the approach presented in this work. Comparisons with the existing codes are also listed.
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.000 | 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.
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