{"id":"W4365452100","doi":"10.1063/5.0146703","title":"Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: Avoiding quadrature","year":2023,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Collocation (remote sensing); Basis function; Basis (linear algebra); Quadrature (astronomy); Collocation method; Applied mathematics; Simple (philosophy); Gaussian quadrature; Mathematics; Computer science; Algorithm; Nyström method; Mathematical analysis; Integral equation; Physics; Geometry; Differential equation","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":[0.0005806761,0.0005070889,0.0004990411,0.0007656052,0.0005551814,0.0008018406,0.001311228,0.0009741338,0.002696435],"category_scores_gemma":[0.001902839,0.0005534993,0.000584035,0.0006298252,0.0007011694,0.001186471,0.0009354656,0.00101859,0.0008552253],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004541994,"about_ca_system_score_gemma":0.0007172293,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002317384,"about_ca_topic_score_gemma":0.002462356,"domain_scores_codex":[0.9994961,0.00009826807,0.00002377745,0.00006354916,0.000275101,0.00004311489],"domain_scores_gemma":[0.9991089,0.0003128705,0.00005449483,0.0002049391,0.0002736411,0.00004511425],"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":[0.0001934488,0.0001148299,0.001793067,0.0002124169,0.0001194114,0.0002794482,0.0005117889,0.5830731,0.1199374,0.08021059,0.002985296,0.2105691],"study_design_scores_gemma":[0.00002302094,0.00003380236,0.0001729865,0.0000105824,0.000007192061,0.00004162992,0.00001716726,0.9811329,0.00769713,0.008245275,0.002599423,0.00001886898],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01073826,0.00004861294,0.9880856,0.00004635495,0.0000258639,0.00001323912,0.00001663457,0.0002613392,0.0007641112],"genre_scores_gemma":[0.1092371,0.00008721068,0.8886169,0.00007253487,0.00002068121,0.00008449783,0.00008048727,0.0002659085,0.001534602],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.002696435,"threshold_uncertainty_score":0.009020448,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.022816920716426,"score_gpt":0.2949777422345195,"score_spread":0.2721608215180935,"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."}}