{"id":"W7046193641","doi":"","title":"Comparison of multireference ab initio wavefunction methodologies for X- ray absorption edges: A case study on [Fe(II/III)Cl&lt;sub&gt;4&lt;/sub&gt;]&lt;sup&gt;2-/1-&lt;/sup&gt; molecules","year":2019,"lang":"en","type":"article","venue":"MPG.PuRe (Max Planck Society)","topic":"Magnetic confinement fusion research","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Multireference configuration interaction; Valence (chemistry); Wave function; Ab initio; Coupled cluster; Spectral line; Absorption spectroscopy; Complete active space; Configuration interaction; Valence electron","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":[0.003624121,0.001261345,0.002133719,0.001791921,0.001279995,0.001377606,0.005068321,0.002060881,0.003776075],"category_scores_gemma":[0.005625459,0.0006304847,0.001306662,0.002781887,0.0004724602,0.00152395,0.001001554,0.002101487,0.001187937],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001404383,"about_ca_system_score_gemma":0.00193477,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007544209,"about_ca_topic_score_gemma":0.008963969,"domain_scores_codex":[0.998478,0.000839168,0.00006674909,0.00007129806,0.0004338406,0.0001108625],"domain_scores_gemma":[0.9965082,0.001503092,0.0001521676,0.0007738086,0.0009363036,0.0001263752],"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":[0.0006109117,0.000426357,0.002085467,0.001294549,0.0005743726,0.0004479494,0.0006153967,0.7760327,0.008375779,0.1410888,0.005502021,0.06294572],"study_design_scores_gemma":[0.00005002534,0.000105923,0.0007446739,0.00008329471,0.00004160311,0.00005057035,0.000113922,0.9864965,0.002802041,0.007760741,0.001714449,0.0000361554],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3348239,0.01078663,0.598258,0.001803817,0.0004165564,0.0005759788,0.002193752,0.005172442,0.04596892],"genre_scores_gemma":[0.6862217,0.003849141,0.3003674,0.0005599904,0.0001358217,0.0009542251,0.001571608,0.001596949,0.004743251],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007544209,"threshold_uncertainty_score":0.01916647,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08686381917930193,"score_gpt":0.3440182981705914,"score_spread":0.2571544789912895,"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."}}