{"id":"W2005701016","doi":"10.1139/v04-014","title":"Methods for calculating vibrational energy levels","year":2004,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"","keywords":"Lanczos resampling; Lanczos algorithm; Hamiltonian (control theory); Chemistry; Basis set; Basis (linear algebra); Basis function; Hamiltonian matrix; Matrix (chemical analysis); Eigenvalues and eigenvectors; Computational chemistry; Statistical physics; Quantum mechanics; Physics; Mathematical optimization; Mathematics; Symmetric matrix; Geometry","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":[0.001227011,0.001256637,0.0009808855,0.001852097,0.0009585844,0.00114992,0.002071734,0.001154327,0.01620562],"category_scores_gemma":[0.004398637,0.0006137947,0.001171376,0.001532136,0.001107861,0.001700227,0.001670985,0.002394476,0.007149941],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006493345,"about_ca_system_score_gemma":0.001193922,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001922215,"about_ca_topic_score_gemma":0.002152452,"domain_scores_codex":[0.9987895,0.0002769065,0.00007527827,0.0001173238,0.0006846462,0.00005646341],"domain_scores_gemma":[0.9988238,0.0005465943,0.00007639674,0.0002320322,0.0002824159,0.00003866661],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00006121903,0.00007558619,0.0005360776,0.00136577,0.0001042108,0.0001528959,0.0003555347,0.0967838,0.009659117,0.5081422,0.01732316,0.3654405],"study_design_scores_gemma":[0.00009516646,0.0000663492,0.0004519882,0.000289435,0.00004798761,0.0002899349,0.0001083106,0.4405608,0.006059597,0.3665464,0.1854023,0.0000818687],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.0006702208,0.001533968,0.9900156,0.0001461127,0.0002226934,0.00009822856,0.000133632,0.0006443274,0.006535248],"genre_scores_gemma":[0.0235196,0.003839128,0.9565679,0.0001894787,0.0002567676,0.0007633547,0.0003847169,0.001102319,0.01337669],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01620562,"threshold_uncertainty_score":0.05421329,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01972707867182369,"score_gpt":0.3012337946212065,"score_spread":0.2815067159493828,"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."}}