{"id":"W2562374053","doi":"10.1063/1.4971295","title":"Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation","year":2016,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":50,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Curvilinear coordinates; Basis (linear algebra); Cartesian coordinate system; Operator (biology); Gaussian; Mathematics; Basis function; Mathematical analysis; Matrix (chemical analysis); Kinetic energy; Quantum mechanics; Physics; Geometry; Chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001013345,0.0002398731,0.0003596601,0.00003278204,0.0001103173,0.00004486676,0.0002523019,0.00002719434,0.00001283849],"category_scores_gemma":[0.000008942141,0.0001380284,0.00007211422,0.0002356316,0.0001865258,0.0003265683,0.0001095699,0.0001744753,0.000001390078],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009878282,"about_ca_system_score_gemma":0.00006982138,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005919543,"about_ca_topic_score_gemma":0.000001705882,"domain_scores_codex":[0.9988778,0.00006603479,0.0003118216,0.0001918701,0.0002822766,0.0002701895],"domain_scores_gemma":[0.9989377,0.0001348246,0.0002989368,0.0001979854,0.0002215383,0.0002089731],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002971909,0.0001508679,0.0006188611,0.00000702024,0.0002050163,0.000002563928,0.0003989833,0.0009636396,0.984956,0.008615482,0.0001468346,0.003637558],"study_design_scores_gemma":[0.001132618,0.000246361,0.0001069791,0.0002023684,0.0001389,0.00002145762,0.0001542682,0.001202514,0.9367443,0.05964375,0.0001346628,0.0002717625],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5958552,0.00002464893,0.4026273,0.001188701,0.0000396745,0.00007321256,0.00001449508,0.000008086159,0.0001686391],"genre_scores_gemma":[0.9935342,0.000003207217,0.005430725,0.0001066819,0.0008619109,0.00000398372,0.000003115167,0.00003412904,0.00002205095],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.397679,"threshold_uncertainty_score":0.5628634,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0110744254046255,"score_gpt":0.2388174064313049,"score_spread":0.2277429810266794,"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."}}