MétaCan
Menu
Back to cohort
Record W2171832877 · doi:10.1080/00268970050080546

Reduced multireference coupled cluster method IV: open-shell systems

2000· article· en· W2171832877 on OpenAlexaff
Xiangzhu Li, Josef Paldus

Bibliographic record

VenueMolecular Physics · 2000
Typearticle
Languageen
FieldPhysics and Astronomy
TopicAdvanced Chemical Physics Studies
Canadian institutionsUniversity of Waterloo
Fundersnot available
KeywordsCoupled clusterOpen shellMultireference configuration interactionCluster (spacecraft)Diatomic moleculeAtomic physicsChemistryUnitary stateUnitary groupComputational chemistryPhysicsQuantum mechanicsBasis setDensity functional theoryMoleculeComputer science

Abstract

fetched live from OpenAlex

The reduced multireference coupled cluster method with singles and doubles (RMR CCSD) is extended to handle high spin open-shell systems within the framework of the unitary group based coupled cluster theory (UGA CCSD). The method is applied to several states of multiply bonded diatomics, namely to the X 2

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.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.002
metaresearch head score (Gemma)0.003
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Simulation or modeling · Consensus signal: Simulation or modeling
GenreCandidate signal: Methods · Consensus signal: Methods
Teacher disagreement score0.011
Threshold uncertainty score0.021

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0020.003
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0030.001
Bibliometrics0.0010.002
Science and technology studies0.0010.001
Scholarly communication0.0020.001
Open science0.0050.002
Research integrity0.0020.003
Insufficient payload (model declined to judge)0.0060.002

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 head0.018
GPT teacher head0.300
Teacher spread0.282 · 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

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designSimulation or modeling
Domainnot available
GenreMethods

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".

Quick stats

Citations73
Published2000
Admission routes1
Has abstractyes

Explore more

Same venueMolecular PhysicsSame topicAdvanced Chemical Physics StudiesFrench-language works237,207