{"id":"W1990962036","doi":"10.1063/1.4817662","title":"Modeling electron density distributions from X-ray diffraction to derive optical properties: Constrained wavefunction versus multipole refinement","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Crystal Structures and Properties","field":"Materials Science","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"","keywords":"Multipole expansion; Wave function; Electron; Physics; Diffraction; Electron density; Computational physics; Chemistry; 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":[0.001054335,0.0007568118,0.0005647708,0.0008478162,0.0004451609,0.0007676175,0.00141484,0.0008738129,0.001242433],"category_scores_gemma":[0.001954359,0.0004289138,0.000588309,0.0009448793,0.000521427,0.001456307,0.0004554859,0.0007860565,0.0002823795],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000964554,"about_ca_system_score_gemma":0.001504169,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008989905,"about_ca_topic_score_gemma":0.007200292,"domain_scores_codex":[0.9998167,0.00006337511,0.00001025666,0.0000191453,0.00006232074,0.0000282008],"domain_scores_gemma":[0.9995815,0.0002136415,0.00003715466,0.00006582691,0.0000820617,0.00001970843],"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":[0.00005701104,0.00004952799,0.0012165,0.00007254416,0.00002172273,0.0001040234,0.00008705058,0.9584392,0.005504036,0.02402826,0.0004710194,0.009949129],"study_design_scores_gemma":[0.00001004804,0.00000586497,0.0000693241,0.000003989353,0.000001857707,0.000005673865,0.0000109613,0.9956261,0.0008149566,0.003160329,0.0002869371,0.000003993003],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1625955,0.0007074156,0.8298152,0.0004287457,0.00004407551,0.0001586324,0.0003988013,0.0006986927,0.005153021],"genre_scores_gemma":[0.6586607,0.001298623,0.3362343,0.0001836739,0.00002556661,0.0003599532,0.0008925625,0.0003439818,0.002000624],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.008989905,"threshold_uncertainty_score":0.01787513,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02308711674007113,"score_gpt":0.2308534966263281,"score_spread":0.207766379886257,"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."}}