Hybrid density functional calculations of nuclear magnetic shieldings using Slater‐type orbitals and the zeroth‐order regular approximation
Bibliographic record
Abstract
Abstract We report the implementation of an algorithm for the calculation of the exact Hartree–Fock exchange with Slater‐type orbitals (STOs). Similar to the article of Watson et al., J Chem Phys, 2003, 119, 6475, it is based on the fitting of each atomic orbital pair. However, our algorithm avoids the evaluation of three‐center two‐electron integrals and, as a result, makes it possible to carry out hybrid DFT calculations for larger size molecules and compounds with heavy elements. For the first time, the NMR chemical shifts of transition metal complexes have been calculated with STOs and hybrid density functionals. To take into account the relativistic effects, we have employed the zeroth‐order regular approximation. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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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 | 0.002 | 0.001 |
| 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 | 0.002 | 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".