Gaussian basis sets for low-lying excited states of neutral atoms with 2 ≤ <i>Z</i> ≤ 36
Bibliographic record
Abstract
The improved generator coordinate HartreeFock method is used to generate Gaussian basis sets for low-lying excited states of neutral atoms from He (Z = 2) to Kr (Z = 36). Then, excitation energies and orbital energies of the outermost orbitals of each symmetry are calculated and compared with the corresponding values obtained with numerical HartreeFock calculations. Besides this, the basis sets for Be (3P) and F (2P) are contracted by a standard procedure and, then, enriched with polarization functions. From these basis sets, total energies, dissociation energy, and bond length for BeF are calculated and compared with results obtained with other basis sets and with experimental values. The sets for HeKr are useful in constructing basis sets for molecular calculations. Key words: improved generator coordinate HartreeFock method, Gaussian basis sets, low-lying excited states, neutral atoms.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.003 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.017 | 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".