{"id":"W4234307545","doi":"10.26434/chemrxiv.13239665","title":"Augmented Lagrangian Method for Optimizing Non-Orthogonal Orbitals","year":2020,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"RIKEN","keywords":"Atomic orbital; Eigenfunction; Wave function; Physics; Spin (aerodynamics); Ground state; Quantum mechanics; Atomic physics; Mathematics; Eigenvalues and eigenvectors","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001212442,0.001107453,0.001203696,0.0007759479,0.000688116,0.0009264523,0.001523585,0.001289242,0.006280277],"category_scores_gemma":[0.001483433,0.0005189003,0.0009254739,0.0009192506,0.0007256825,0.0008246801,0.0011116,0.001398028,0.0009770422],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006784351,"about_ca_system_score_gemma":0.002285771,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006928001,"about_ca_topic_score_gemma":0.006881861,"domain_scores_codex":[0.9995449,0.0002007801,0.00001838575,0.00004282155,0.0001308235,0.00006221027],"domain_scores_gemma":[0.9995048,0.0002280221,0.00004046645,0.00004476212,0.0001458238,0.00003609359],"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":[0.00006270548,0.00008339465,0.000628769,0.0001990938,0.00007762961,0.0001867509,0.00007260712,0.9042035,0.001408687,0.06080152,0.004201713,0.02807367],"study_design_scores_gemma":[0.00001268039,0.00001207368,0.00005238737,0.000007499869,0.000004858103,0.000007246579,0.000009000581,0.9940876,0.0001423587,0.004472319,0.001187321,0.000004594146],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01885504,0.00063188,0.964673,0.0005276183,0.0001794932,0.0001544054,0.0004204558,0.0003619744,0.01419623],"genre_scores_gemma":[0.2980102,0.0004904526,0.6835654,0.0006015871,0.0001018061,0.001242969,0.001334592,0.0005401867,0.01411267],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006928001,"threshold_uncertainty_score":0.02100962,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02671702255373997,"score_gpt":0.3142518702035025,"score_spread":0.2875348476497625,"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."}}