{"id":"W2922305101","doi":"10.1063/1.5051613","title":"Comparison of multireference <b> <i>ab initio</i> </b> wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules","year":2019,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"X-ray Spectroscopy and Fluorescence Analysis","field":"Physics and Astronomy","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Chemistry; Wave function; Valence (chemistry); Multireference configuration interaction; X-ray absorption spectroscopy; Atomic orbital; Atomic physics; Molecular orbital; Valence electron; Ligand field theory; Configuration interaction; Ab initio; Absorption spectroscopy; Coupled cluster; Complete active space; Spectral line; Molecule; Electron; Physics; Ion; Quantum mechanics","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":[0.002210764,0.0008895141,0.001172185,0.001595832,0.0007908631,0.000978295,0.003569425,0.001437161,0.003011115],"category_scores_gemma":[0.002704635,0.000401131,0.0008930265,0.001747306,0.0003313023,0.001048416,0.0007208699,0.001263944,0.0009369432],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007956355,"about_ca_system_score_gemma":0.001000477,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00262735,"about_ca_topic_score_gemma":0.003453522,"domain_scores_codex":[0.9990262,0.0005319855,0.00005144939,0.00005062962,0.0002596845,0.00007998132],"domain_scores_gemma":[0.9982222,0.0006308022,0.0001174615,0.0004451844,0.0005172,0.00006721856],"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":[0.001094601,0.0007866757,0.0044286,0.00229749,0.0008269608,0.0007787819,0.0009259036,0.672309,0.04661972,0.1433834,0.004789982,0.1217588],"study_design_scores_gemma":[0.0000659842,0.0002440879,0.001539635,0.0001073348,0.00005366832,0.0001022953,0.0001957762,0.9759651,0.01287484,0.006458752,0.002337609,0.00005496335],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4911279,0.007522857,0.4552769,0.0009267848,0.0002678322,0.0004337957,0.001304484,0.003208124,0.03993136],"genre_scores_gemma":[0.7832664,0.002489008,0.2086231,0.0002660923,0.00007038383,0.0005222301,0.000892485,0.0008507153,0.003019602],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003569425,"threshold_uncertainty_score":0.01169181,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08440890995497763,"score_gpt":0.3687055725814288,"score_spread":0.2842966626264512,"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."}}