{"id":"W2077169496","doi":"10.1002/qua.22120","title":"Calibration of new model core potentials for main group elements","year":2009,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Calibration; Core (optical fiber); Group (periodic table); Molecule; Chemistry; SHELL model; Computational chemistry; Physics; Statistical physics; Atomic physics; Quantum mechanics; Optics","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":[0.002295993,0.0007178977,0.0007784601,0.0007008537,0.0003543113,0.0005625785,0.001930905,0.0007786731,0.001093304],"category_scores_gemma":[0.003950366,0.0004632558,0.0005656058,0.0006694018,0.0004073684,0.0007177657,0.000878203,0.000968847,0.000195903],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009656519,"about_ca_system_score_gemma":0.0007926891,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009529068,"about_ca_topic_score_gemma":0.0007473215,"domain_scores_codex":[0.9993334,0.0002635955,0.00001675797,0.00005395813,0.0002750898,0.00005708971],"domain_scores_gemma":[0.9988326,0.0004623142,0.00007518724,0.0002750282,0.0003054003,0.00004947513],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003095405,0.0001156666,0.002969924,0.0002528377,0.0001250831,0.0001200633,0.0000983613,0.8870347,0.03092027,0.0301442,0.001921961,0.04598744],"study_design_scores_gemma":[0.00004941849,0.00009899201,0.0009972356,0.00002262884,0.00002471258,0.00005194931,0.00001483434,0.9688377,0.02355217,0.004930187,0.001394585,0.00002556214],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6084543,0.0008235789,0.3785709,0.0002164382,0.0001066798,0.0001429555,0.0003867443,0.0008977538,0.01040066],"genre_scores_gemma":[0.9376206,0.0002112565,0.06085169,0.00005873603,0.00001566298,0.0001875227,0.0002547181,0.0001570821,0.0006427259],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002295993,"threshold_uncertainty_score":0.01214248,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02663802290395976,"score_gpt":0.31687443240023,"score_spread":0.2902364094962702,"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."}}