{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002019545,0.001055089,0.001750448,0.002489697,0.001810986,0.001469335,0.004153959,0.00178376,0.01644731],"category_scores_gemma":[0.007144757,0.0008211883,0.001287838,0.002578779,0.0008630341,0.001773869,0.002036164,0.003591186,0.008752687],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007195498,"about_ca_system_score_gemma":0.001813871,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00266411,"about_ca_topic_score_gemma":0.00295735,"domain_scores_codex":[0.9984716,0.0005591228,0.00006342755,0.00007620843,0.0007224858,0.0001072167],"domain_scores_gemma":[0.9976253,0.001026964,0.00007779596,0.0005356001,0.0006252276,0.0001091922],"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":[0.0003070109,0.0004135046,0.0006638976,0.0009505033,0.000264351,0.0003441313,0.0003113576,0.07163861,0.009510036,0.5542237,0.05096691,0.3104059],"study_design_scores_gemma":[0.0001794429,0.00008621652,0.000530087,0.000166601,0.00007400529,0.0002491864,0.00005202108,0.7625072,0.007130831,0.1729286,0.05599399,0.0001018636],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.00249915,0.0004309811,0.9860409,0.0001600056,0.0003038575,0.0001721203,0.0003878299,0.002484915,0.007520331],"genre_scores_gemma":[0.04165205,0.000528307,0.9404536,0.0002456832,0.0001739479,0.001414337,0.0005559961,0.003514804,0.01146134],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01644731,"threshold_uncertainty_score":0.0550217,"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."}}