Is combining meta‐GGA correlation functionals with the OPTX exchange functional useful?
Bibliographic record
Abstract
Abstract The recent generalized gradient approximation (GGA) density functional OCS1 of Handy and Cohen is implemented in the deMon code and tested on a carefully selected set of problems. OCS1 is found to be accurate for molecular atomization energies, transition metal–ligand bonds, and systems with intramolecular hydrogen bonds. However, OCS1 encounters problems for systems with intermolecular hydrogen bonds. It also tends to elongate bond lengths systematically, and sometimes significantly. The OPTX exchange is combined with three meta‐GGA correlation functionals, Lap3, τ1, and τ2, the latter reported for the first time. The new meta‐GGA scheme OPTX exchange plus τ2 correlation called Oτ2 yields improved molecular geometries, NMR shielding constants, and an improved barrier height for the H+H 2 reaction. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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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 | 0.000 |
| 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 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".