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Record W2247230455 · doi:10.1021/acs.jctc.5b00776

Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals

2015· article· en· W2247230455 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenueJournal of Chemical Theory and Computation · 2015
Typearticle
Languageen
FieldChemistry
TopicRadioactive element chemistry and processing
Canadian institutionsMcMaster University
FundersNarodowe Centrum NaukiSchweizerischer Nationalfonds zur Förderung der Wissenschaftlichen ForschungNatural Sciences and Engineering Research Council of CanadaGovernment of Canada
KeywordsCoupled clusterAnsatzChemistryDiatomic moleculeExcited stateAntisymmetric relationDissociation (chemistry)PhysicsAtomic physicsMoleculeQuantum mechanicsPhysical chemistryMathematical physics

Abstract

fetched live from OpenAlex

We present a linearized coupled cluster (LCC) correction based on a reference state of the antisymmetric product of 1-reference orbital geminals (AP1roG). In our LCC ansatz, the cluster operator is restricted to double or to single and double excitations, as in standard single-reference CC theory. The performance of the AP1roG-LCC models is tested for the dissociation of diatomic molecules in their lowest-lying singlet state (C2, F2, and BN), the symmetric dissociation of the H50 hydrogen chain, and spectroscopic constants of the uranyl cation (UO2 2+). Our study indicates that an LCC correction based on an AP1roG reference function is more robust and reliable than corrections based on perturbation theory, yielding spectroscopic constants that are in very good agreement with theoretical reference data.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.001
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.021
Threshold uncertainty score0.260

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.001
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

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.

Opus teacher head0.034
GPT teacher head0.293
Teacher spread0.259 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it