Coupled cluster and density functional studies on geometries and energies of excited C2v states of ozone
Bibliographic record
Abstract
The performance of single-determinant methods for finding geometries and energies of excited states is tested on the ozone molecule. Geometries for low-lying singlet and triplet states of ozone were optimized by CCSD(T) and density functional theory (DFT) (with BPW91 functional) methods. DFT geometries were found to lie close to CCSD(T) values. Most CCSD(T) and DFT geometries and energies are in good agreement with available experimental and recent high-level theoretical values, with deviations lying within 0.02 A, 2 degrees, and 0.3 eV. An exception is the 1 (1)B(2) state, having a larger deviation of bond distance and energy. A multiconfigurational treatment is required for this state. DFT geometry optimizations and calculations of vibrational frequencies were extended to higher states, covering over 30 excited states of ozone, with adiabatic excitation energies up to about 6 eV. Calculated harmonic frequencies showed several states, including 1 (1)B(2), to be saddle points. Multireference configuration interaction (MRCI) bending potentials for first and second singlet and triplet states were used in verifying the CCSD(T) and DFT geometries and for locating additional minima. For first states, DFT bending potentials are compared with MRCI potentials. As a criterion for the quality of single-determinant geometries and energies of excited states, comparison of their vertical excitation energies with MRCI or time-dependent DFT values is recommended.
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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) | 0.000 | 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".