{"id":"W2037344998","doi":"10.1080/00268970210162790","title":"<i>Ab initio</i>all-electron fully relativistic Dirac—Fock self-consistent field calculations for UCI<sub>6</sub>","year":2003,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"","keywords":"Relativistic quantum chemistry; Ab initio; Atomic physics; Bond length; Wave function; Bond-dissociation energy; Hartree–Fock method; Dirac equation; Chemistry; Physics; Ab initio quantum chemistry methods; Electron; Fock space; Dissociation (chemistry); Quantum mechanics; Molecule; 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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00005811829,0.0003648347,0.0003683649,0.00002703342,0.0002560678,0.00004412268,0.0001470721,0.00006375071,0.000005918839],"category_scores_gemma":[0.00004689178,0.0003969732,0.0003528945,0.0002495795,0.00005827628,0.0001438054,0.00006569213,0.0003034974,0.0000357051],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008262819,"about_ca_system_score_gemma":0.00007381637,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004395731,"about_ca_topic_score_gemma":5.244277e-7,"domain_scores_codex":[0.9983183,0.00005577141,0.0003303018,0.0004877073,0.0002398026,0.0005681395],"domain_scores_gemma":[0.9987821,0.0002760998,0.0001816214,0.0004439214,0.0001978239,0.0001184429],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00002450681,0.000694017,0.0003882072,0.00006702389,0.0007485487,0.000004957763,0.000249634,0.003984849,0.3944429,0.5948378,0.001392575,0.003165021],"study_design_scores_gemma":[0.0005616925,0.00008083886,0.00001432725,0.00001831914,0.0001928392,5.409225e-7,0.00002722465,0.0002884942,0.6340803,0.3612589,0.003107774,0.0003687913],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2681715,0.0001448955,0.7038372,0.0002194103,0.0001611257,0.0009499771,0.00009009794,0.0001648357,0.02626098],"genre_scores_gemma":[0.9946307,0.000004000964,0.004140554,0.0003748069,0.0002166415,0.0003275306,0.0001552473,0.00007714123,0.00007336145],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.7264593,"threshold_uncertainty_score":0.9998482,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01014353006257084,"score_gpt":0.2479762333120716,"score_spread":0.2378327032495008,"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."}}