Model core potentials of p-block elements generated considering the Douglas–Kroll relativistic effects, suitable for accurate spin-orbit coupling calculations
Bibliographic record
Abstract
Model core potentials with scalar-relativistic effect at the third order Douglas-Kroll level combined with the first-order Douglas-Kroll for spin-orbit coupling are developed for the 25 p-block elements, B-Tl, with the valence space starting at (n-1)p(n-1)d, except group 13, where (n-1)s is also included because its importance was clearly demonstrated for Tl. All of the comparisons between model core potential and all-electron calculations of atomic and ionic term and level energies and the spectroscopic constants of monohydrides and cationic dimers indicate the chemical accuracy of our new potentials in reproducing all-electron properties. The applications of the new potentials to the cationic dimers show that polyatomic calculations with model core potential atoms are accurate. The periodic trends in the spectroscopic properties of cationic dimers and hydrides are discussed. The timing study demonstrates the extent of the computational savings. These new sets of model core potentials and basis sets, which we call ZFKn-DK3, have been implemented in the the widely used quantum chemistry program package GAMESS-U.S.
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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 | 0.000 | 0.000 |
| 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 | 0.001 |
| 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.
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".