Multireference general-model-space state-universal and state-specific coupled-cluster approaches to excited states
Bibliographic record
Abstract
The concept of C-conditions, originally introduced in the framework of the multireference (MR), general-model-space (GMS), state-universal (SU), coupled-cluster (CC) approach with singles and doubles (GMS-SU-CCSD) to account for the internal amplitudes that vanish in the case of a complete model space, is applied to a state-selective or state-specific Mukherjee MR-CC method (MkCCSD). In contrast to the existing applications, the emphasis is on the description of excited states, particularly those belonging to the same symmetry species. The applicability of the C-conditions in all MR-SU-CC approaches is emphasized. Convergence problems encountered in the MkCCSD method when handling higher-lying states are pointed out. The performance of the GMS-SU-CCSD and MkCCSD methods is illustrated by considering low-lying vertical excitation energies of the ethylene molecule and para-benzyne diradical. A comparison with the equation-of-motion CCSD results, as well as with the available experimental data and recent multireference configuration interaction theoretical results, is also provided.
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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".