{"id":"W2075771715","doi":"10.1002/jcc.10406","title":"Performance of the Harris functional for extended basis sets at the Hartree–Fock and density functional levels","year":2004,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Energy functional; Density functional theory; Basis set; Hybrid functional; Basis (linear algebra); Hartree–Fock method; Kohn–Sham equations; Open shell; Orbital-free density functional theory; Hartree; Polarization (electrochemistry); Computational chemistry; Quantum mechanics; Chemistry; Statistical physics; Physics; Mathematics; Geometry; Physical chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.00008697473,0.0001099296,0.0001586173,0.000008082363,0.0002704209,0.000009608487,0.00009732546,0.00002276744,0.00008186486],"category_scores_gemma":[0.00001873322,0.00007033208,0.0001638471,0.00006527279,0.000168278,0.00009930729,0.00008313805,0.0001633618,0.000001025105],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007039565,"about_ca_system_score_gemma":0.0001228261,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":8.794166e-7,"about_ca_topic_score_gemma":1.567267e-7,"domain_scores_codex":[0.9991844,0.000007165751,0.0002810245,0.0001034117,0.0003190958,0.0001048785],"domain_scores_gemma":[0.9988468,0.0002239859,0.0003770301,0.00008009195,0.0004311651,0.00004088889],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003980729,0.0002533829,0.02759677,0.0001169222,0.0005741298,4.716182e-7,0.0001602919,0.8921715,0.07198665,0.0005061231,0.003233611,0.00300209],"study_design_scores_gemma":[0.002542315,0.00004750462,0.2949673,0.00009672941,0.0001372001,0.00005806933,0.0001628744,0.0009049669,0.42163,0.2787689,0.0004750205,0.0002092241],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9902112,0.00005876201,0.008396188,0.000766433,0.00009078076,0.00005959572,0.00006988135,0.000002508666,0.0003445924],"genre_scores_gemma":[0.9983082,0.000001191781,0.001005898,0.00005517357,0.0003547775,0.000004990077,0.00001414828,0.000007847363,0.0002477142],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8912665,"threshold_uncertainty_score":0.2868059,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01606944009728292,"score_gpt":0.2373700391411935,"score_spread":0.2213005990439105,"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."}}