Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet−Triplet Gaps in Diradicals
Bibliographic record
Abstract
The spatial orbital formulations of block correlated coupled cluster (BCCC) theory with a general CASSCF reference function (CAS-BCCC in short) is derived and an efficient implementation of this approach at the four-block correlation level (abbreviated CAS-BCCC4) is reported. We have applied the CAS-BCCC4 approach to investigate energy barriers for several reactions (the ring-opening isomerization of the cyclopropyl radical, cyclobutene, cyclobutadiene, and bicyclo[3.1.0]hex-2-ene), spectroscopic constants in several multibond diatomic molecules (C(2), O(2), CO, and N(2)), and singlet-triplet gaps in two diradicals (trimethylenemethane and oxyallyl). A comparison of CAS-BCCC4 results with the experimental data or other theoretical estimates shows that the present approach can provide very satisfactory descriptions for all the studied systems.
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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".