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Record W2023511476 · doi:10.1002/qua.10819

Overlap integrals for Dirac–Slater orbitals

2003· article· en· W2023511476 on OpenAlexaff
James D. Talman

Bibliographic record

VenueInternational Journal of Quantum Chemistry · 2003
Typearticle
Languageen
FieldMathematics
TopicMathematical functions and polynomials
Canadian institutionsWestern University
Fundersnot available
KeywordsSlater integralsAtomic orbitalSlater-type orbitalBessel functionPhysicsDirac (video compression format)Orbital overlapComplete active spaceMethods of contour integrationQuantum mechanicsMathematical physicsMathematicsMathematical analysisLinear combination of atomic orbitalsElectron

Abstract

fetched live from OpenAlex

Abstract The problem of computing overlap integrals of Slater‐type orbitals on different centers for relativistic orbitals with a behavior of r s at the nuclei is considered. The integrals can be expressed as integrals in momentum space involving a spherical Bessel function j L ( kR ). The problem of the oscillatory behavior of j L ( kR ) at large kR can be eliminated by transforming the integral to a contour integral in the upper half‐plane. A method of carrying out the numerical integration is described and the number of integration points required for a large number of cases are given. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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)0.001
metaresearch head score (Gemma)0.003
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesInsufficient payload (model declined to judge)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Theoretical or conceptual · Consensus signal: Theoretical or conceptual
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.140
Threshold uncertainty score0.999

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.003
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)0.0020.000

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 head0.062
GPT teacher head0.365
Teacher spread0.304 · 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.

Study designTheoretical or conceptual
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

Citations2
Published2003
Admission routes1
Has abstractyes

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