Energy versus amplitude corrected coupled-cluster approaches. II. Breaking the triple bond
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Bibliographic record
Abstract
We examine the effectiveness of various energy corrections to the standard CCSD and to the reduced multireference (RMR) CCSD methods. These corrections are based on the asymmetric energy formula, but instead of projecting onto the reference configuration, as in the standard CCSD method, we employ for this purpose either the MR CISD wave function that is based on a suitable model space of the kind used in RMR CCSD, or simply the zero-order wave function in that model space. Both full complete-active-space and severely-truncated model spaces are employed. The method is applied to the prototypical case of the triple-bond dissociation, namely, to the exactly solvable double-zeta model of the N2 molecule. It is shown that in this way we can eliminate the breakdown of the standard CCSD method in the region of highly stretched geometries and obtain reliable potential energy curves. The comparison with the recently proposed renormalized CCSD(T) and variational CCD methods is also briefly addressed.
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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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
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Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
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