{"id":"W3168757722","doi":"10.1002/qua.26746","title":"Augmented Lagrangian method for spin‐coupled wave function","year":2021,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Eigenfunction; Wave function; Eigenvalues and eigenvectors; Atomic orbital; Augmented Lagrangian method; Ground state; Spin (aerodynamics); Quantum mechanics; Physics; Mathematics; Algorithm","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":[0.00009392269,0.0001211838,0.0002036,0.00001810419,0.00004315033,0.00003277324,0.0001601124,0.0000309523,0.0002988282],"category_scores_gemma":[0.0000544871,0.0001156655,0.0002712908,0.00006163964,0.00002496107,0.0001236122,0.00005672632,0.0001768974,0.000002736257],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006723907,"about_ca_system_score_gemma":0.00008004215,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003808382,"about_ca_topic_score_gemma":1.025043e-7,"domain_scores_codex":[0.9990683,0.000009422375,0.0003597105,0.0001410901,0.0002840625,0.0001374587],"domain_scores_gemma":[0.9983189,0.0001388945,0.000358412,0.00009190863,0.0010275,0.00006445438],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001872523,0.0002255545,0.0002571627,0.00002358042,0.001039797,0.00001631973,0.00005769745,0.0005339592,0.9844367,0.004519918,0.001520415,0.007181666],"study_design_scores_gemma":[0.001604768,0.00002645407,0.00008370412,0.00008144941,0.000105632,0.00002729505,0.0005247942,0.00425358,0.8223689,0.162975,0.007784048,0.0001644679],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1248062,0.0001712186,0.870299,0.001102914,0.0007579669,0.00004661273,0.00006681259,0.00001119505,0.002738129],"genre_scores_gemma":[0.9869446,0.000006075171,0.01042023,0.00009555679,0.001862522,0.000007550937,0.00008669925,0.00001768441,0.0005591517],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.8621383,"threshold_uncertainty_score":0.4716701,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01754927136167673,"score_gpt":0.3178540637768082,"score_spread":0.3003047924151315,"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."}}