{"id":"W1496054794","doi":"10.1063/1.1356019","title":"Coupled-perturbed Hartree–Fock theory for infinite periodic systems: Calculation of static electric properties of (LiH)n, (FH)n, (H2O)n, (–CNH–)n, and (–CH=CH–)n","year":2001,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":74,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Hyperpolarizability; Polarizability; Dipole; Moment (physics); Hartree–Fock method; Extrapolation; Oligomer; Chemistry; Computational chemistry; Electronic correlation; Molecular physics; Quantum mechanics; Physics; Molecule; Mathematics; Organic chemistry; Mathematical analysis","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0008736211,0.0004561202,0.0009069376,0.0005752896,0.000845724,0.0006489141,0.001515801,0.0009622089,0.002004562],"category_scores_gemma":[0.001330651,0.0003622119,0.0004415571,0.0006055679,0.001323106,0.0009720636,0.000553194,0.0008664152,0.0003775843],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00111242,"about_ca_system_score_gemma":0.001674008,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005449732,"about_ca_topic_score_gemma":0.005468616,"domain_scores_codex":[0.9998196,0.00006317682,0.000005032043,0.00001112648,0.00007243735,0.0000286978],"domain_scores_gemma":[0.9994817,0.0002363298,0.00003147345,0.0000996224,0.00008957577,0.00006127517],"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":[0.000197903,0.0001419246,0.0008546129,0.0003289357,0.00006309912,0.0004968733,0.0002365147,0.8805107,0.01130037,0.08948107,0.001180594,0.01520735],"study_design_scores_gemma":[0.00003545417,0.00002064134,0.0001845047,0.000005787977,0.000006405979,0.00001669079,0.00002029165,0.9882658,0.00146502,0.009717061,0.000252688,0.000009766172],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7687988,0.0005656272,0.2055322,0.0007311134,0.0001129726,0.0001365342,0.0002377566,0.0004886108,0.02339637],"genre_scores_gemma":[0.9303254,0.0003514699,0.06412219,0.0001813148,0.00003058364,0.0002890253,0.0002172255,0.0001354443,0.004347382],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005449732,"threshold_uncertainty_score":0.01083606,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03042034423161982,"score_gpt":0.2796869980271904,"score_spread":0.2492666537955706,"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."}}