Performance of the general-model-space state-universal coupled-cluster method
Bibliographic record
Abstract
The capabilities of the recently developed multireference, general-model-space (GMS), state-universal (SU) coupled-cluster (CC) method have been extended in order to enable the handling of any excited state that represents a single (S) or a double (D) excitation relative to the ground state. A series of calculations concerning the ground and excited states of the CH(+), HF, F(2), H(2)O, NH(2), and CH(2) molecules were carried out so as to assess the performance of the GMS SU CCSD method. For diatomics we have computed the entire potential energy curves, while for triatomics we have focused on vertical excitation energies. We demonstrate how a systematic enlargement of the model space enables a consideration of a larger and larger number of excited states. A comparison of the CC and full configuration interaction or large-scale CI results enables an assessment of the accuracy and reliability of the GMS SU CCSD method within a given basis set. In all cases very good results have been obtained, including highly excited states and those having a doubly-excited character.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.002 | 0.003 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".