Unrestricted Floating Orbitals for the Investigation of Open Shell Systems
Bibliographic record
Abstract
<p>The floating orbital molecular dynamics approach treats the basis functions' centers in ab initio molecular dynamics simulations variationally optimized in space rather than keeping them strictly fixed on nuclear positions. An implementation of the restricted theory for closed shell systems is already available (Perlt et al., Phys. Chem. Chem. Phys., 2014, 16, 6997–7005). In this article, the extension of the methodology to the unrestricted theory in order to cover open shell systems is introduced. The methyl radical serves as a test system to prove the correctness of the implementation and to demonstrate the scope of this method. The available spin density plots and vibrational spectra are compared to those obtained from atom-centered bases. Finally, more complex systems as well as further properties to be studied in future investigations by floating orbitals are suggested.</p>
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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 | 0.001 | 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.
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".