Direct iterative solution of the generalized Bloch equation. IV. Application to H2, LiH, BeH, and CH2
Bibliographic record
Abstract
The state selective, one- and two-determinantal versions of the recently proposed direct iterative approach to the solution of the generalized Bloch equation [H. Meißner and J. Paldus, J. Chem. Phys. 113, 2612 (2000); Part II] are applied to the ground and excited states of several test molecular ab initio models for which the exact full configuration interaction results are available. Both closed- and open-shell states of different spin multiplicity are considered, as well as the excited states belonging to the same symmetry species as does the ground state. The versatility and flexibility of this approach stems from the possibility of introducing the cluster expansion based approximations of highly excited clusters at various levels of the iterative scheme, leading to a sequence of approximations including both the configuration interaction and coupled cluster methods with singles and doubles as a special case. Both the reliability and the efficiency of these various approximations is examined, and potentially promising approximation schemes are identified.
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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 | 0.001 | 0.003 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 0.001 |
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".