Calculation of Some Low-Lying Electronic Excitations of Barium Monofluoride Using the Eom-CC3 Method with an Effective Core Potential Approach
Bibliographic record
Abstract
Barium monofluoride (BaF) is a polar molecule of interest to measurements of the electron electric dipole moment [1, 2]. For this purpose efforts are under way to investigate this molecule embedded within cryogenic matrices, e.g., in solid Ne [3]. For a theoretical understanding of the electronic structure of such an embedded molecule the need arises for efficient methods which are accurate, but also can handle a number of atoms which surround the molecule. The calculation for gas-phase BaF can be reduced to involve only outer electrons by representing the inner core of Ba with a pseudopotential [4] while carrying out a non-relativistic calculation with an appropriate basis set [5]. In this work we demonstrate to which extent this can be achieved using coupled-cluster methods to deal with electron correlation. As a test case the SrF(X 2Σ+ → B 2Σ+) transition is investigated and excellent accuracy is obtained with the EOM-CC3 method. For the BaF(X 2Σ+ → A′ 2∆, X 2Σ+ → A 2Π, X 2Σ+ → B 2Σ+) transitions various coupled-cluster approaches are compared with very good agreement for EOM-CC3 with experimentally derived spectroscopic parameters except for the excitation to the A′ 2∆ state for which the excitation energy is overestimated by 200 cm−1.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| 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".