{"id":"W2109907412","doi":"10.1139/v11-050","title":"An improved scheme for the calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory","year":2011,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Atomic orbital; Basis set; Chemistry; Density functional theory; Electromagnetic shielding; Scalar (mathematics); Quantum mechanics; Perturbation theory (quantum mechanics); Magnetic moment; Slater-type orbital; Linear combination of atomic orbitals; Physics; Computational chemistry; Mathematics; Electron","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"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":[0.0008313666,0.0005356705,0.0008836834,0.0006558817,0.0006977697,0.0005000326,0.001770196,0.001158613,0.004401247],"category_scores_gemma":[0.001347295,0.0003758751,0.0005900113,0.0008304153,0.0004371002,0.0008303548,0.0005312129,0.001062634,0.001274606],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003960502,"about_ca_system_score_gemma":0.001416137,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001734449,"about_ca_topic_score_gemma":0.002446051,"domain_scores_codex":[0.9996569,0.00008828613,0.00001419188,0.00001994986,0.0001927218,0.00002801197],"domain_scores_gemma":[0.9995267,0.0001532263,0.0000215067,0.000137931,0.0001342303,0.00002638823],"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":[0.000149091,0.0002730687,0.0009478288,0.0005624822,0.0001391784,0.0005009896,0.0002668351,0.5243899,0.04089317,0.1858454,0.007219636,0.2388124],"study_design_scores_gemma":[0.00003257632,0.0000472498,0.000197327,0.00001659795,0.00001154833,0.00006854255,0.00001047729,0.9797187,0.002323454,0.01291097,0.004639082,0.00002343748],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02155104,0.0002085624,0.9720522,0.0001363982,0.0001388952,0.0001783509,0.0001942198,0.0007086644,0.00483163],"genre_scores_gemma":[0.09459138,0.0002257451,0.9011273,0.00008322181,0.00003659025,0.0006183317,0.0002850272,0.0003017193,0.002730737],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004401247,"threshold_uncertainty_score":0.0147236,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01983180817664789,"score_gpt":0.2314557100598212,"score_spread":0.2116239018831733,"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."}}