{"id":"W1804319631","doi":"10.3233/jcm-2004-4406","title":"Computation and interpretation of Raman scattering intensities","year":2004,"lang":"en","type":"article","venue":"Journal of Computational Methods in Sciences and Engineering","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Polarizability; Anharmonicity; Raman scattering; Basis set; Time-dependent density functional theory; Chemistry; Computational chemistry; Molecular physics; Overtone; Derivative (finance); Raman spectroscopy; Silanes; Computation; Density functional theory; Physics; Molecule; Quantum mechanics; Mathematics; Organic chemistry","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":[0.001271788,0.0006939665,0.0009175958,0.001035493,0.0005855277,0.001673298,0.002520718,0.0009108198,0.005870381],"category_scores_gemma":[0.006842728,0.0005397872,0.0007426349,0.0006521629,0.001251132,0.002034674,0.001215405,0.00144071,0.001562639],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007374753,"about_ca_system_score_gemma":0.001838931,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001539555,"about_ca_topic_score_gemma":0.001244335,"domain_scores_codex":[0.9994917,0.000116508,0.00003129434,0.00006743088,0.0002490482,0.00004399761],"domain_scores_gemma":[0.998583,0.0006406454,0.0000820236,0.0002883769,0.0003485406,0.00005752256],"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":[0.00006258851,0.00008635443,0.001037574,0.0003947914,0.00005201115,0.0001948141,0.0001508007,0.5220935,0.01478666,0.3957742,0.003937354,0.06142939],"study_design_scores_gemma":[0.00001383843,0.00001085532,0.0001523572,0.00001519995,0.000005456239,0.0000343625,0.00002629388,0.9192325,0.003696839,0.07458697,0.002212256,0.00001312511],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01524105,0.0001902998,0.968787,0.0006524781,0.0001168183,0.0000927986,0.0002648734,0.001099318,0.01355533],"genre_scores_gemma":[0.3712674,0.0009262041,0.6180731,0.0002263524,0.0001502647,0.0004487576,0.0006592596,0.001371628,0.006877034],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005870381,"threshold_uncertainty_score":0.01963836,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01959234083626048,"score_gpt":0.3553501924734856,"score_spread":0.3357578516372252,"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."}}