{"id":"W2030812118","doi":"10.1007/s00214-003-0562-z","title":"Method for evaluation of density functional integrals in molecular calculations","year":2004,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Coupled cluster; Chemistry; Orbital-free density functional theory; Hartree–Fock method; Atomic orbital; Computational chemistry; Energy (signal processing); Correlation; Potential energy; Electronic correlation; Energy functional; Statistical physics; Quantum mechanics; Local-density approximation; Physics; Molecule; Mathematics; Geometry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002978123,0.000112452,0.0001812036,0.00001112737,0.00003331494,0.000005498125,0.00008077165,0.00004230604,0.000211859],"category_scores_gemma":[0.00007589473,0.0001078787,0.0000923375,0.0001096116,0.0001741913,0.00005175572,0.00004236003,0.0001133949,0.000002717149],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000917232,"about_ca_system_score_gemma":0.00006276355,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001063397,"about_ca_topic_score_gemma":2.512934e-7,"domain_scores_codex":[0.9991644,0.00001791739,0.0002078987,0.0001954595,0.000257781,0.0001565619],"domain_scores_gemma":[0.9992934,0.0001373013,0.00006842583,0.000150159,0.0003156786,0.00003500838],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00003857808,0.0001283617,0.0005344721,0.00002045593,0.00004156472,9.833761e-8,0.0000363742,0.01394896,0.2733598,0.7109597,0.000005922544,0.0009256559],"study_design_scores_gemma":[0.0006374937,0.000002406438,0.0001097293,0.00001315134,0.00003625297,1.16377e-7,0.00003708054,0.0008112138,0.4753478,0.5229447,0.000002766079,0.0000572714],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.647303,0.0000101694,0.3443061,0.00008738913,0.0000126851,0.0001495047,0.00003616665,0.000007162135,0.0080879],"genre_scores_gemma":[0.9905451,1.358508e-7,0.00919188,0.00001720676,0.00007718529,0.00008072867,0.0000695054,0.00001034691,0.000007907282],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3432421,"threshold_uncertainty_score":0.4399167,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01504881521558866,"score_gpt":0.3242945359714366,"score_spread":0.309245720755848,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}