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Record W2117119181 · doi:10.1002/qua.21431

Variational estimates for exchange‐correlation interaction obtained within Super‐CI approach to MCSCF approximation

2007· article· en· W2117119181 on OpenAlexaff
Sergey Gusarov, Igor Goidenko, Yu. Yu. Dmitriev, L. N. Labzowsky

Bibliographic record

VenueInternational Journal of Quantum Chemistry · 2007
Typearticle
Languageen
FieldPhysics and Astronomy
TopicAdvanced Chemical Physics Studies
Canadian institutionsNational Institute for Nanotechnology
Fundersnot available
KeywordsDegenerate energy levelsFormalism (music)Feynman diagramPhysicsConfiguration interactionQuantum mechanicsWave functionPerturbation theory (quantum mechanics)Electronic structureStatistical physicsMathematical physicsMolecule

Abstract

fetched live from OpenAlex

Abstract Two possible variation approximations for the exchange‐correlation interaction are considered in the one‐particle approach to the electronic structure theories. These approximations appear within the Super‐CI procedure in the MCSCF optimization schemes. The basic formalism shows its close connection to the Green's function theory in the extended Koopmans' approach. An immediate implementation of the corresponding Super‐CI Green's functions is the Møller‐Plesset open‐shell and quasi‐degenerate perturbation expansions, and the density matrix functional theory. The relativistic formulation which is based on the relativistic extended Koopmans' approach can be used to calculate radiation corrections in frames of the conventional Feynman formalism. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007

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 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)0.000
metaresearch head score (Gemma)0.000
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: none
Teacher disagreement score0.832
Threshold uncertainty score0.666

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
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 head0.019
GPT teacher head0.302
Teacher spread0.283 · 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 teacher head, not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designBench or experimental
Domainnot available
GenreEmpirical

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

Citations4
Published2007
Admission routes1
Has abstractyes

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