{"id":"W3194864031","doi":"10.1016/j.cplett.2021.138967","title":"Using collocation and solutions for a sum-of-product potential to compute vibrational energy levels for general potentials","year":2021,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":7,"is_retracted":false,"has_abstract":false,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Anharmonicity; Collocation (remote sensing); Potential energy; Work (physics); Product (mathematics); Potential energy surface; Energy (signal processing); Coupling (piping); Collocation method; Computational chemistry; Physics; Applied mathematics; Mathematics; Chemistry; Computer science; Quantum mechanics; Molecule; Materials science; 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":[0.0009978071,0.0006832113,0.000595337,0.001132882,0.001011751,0.001323397,0.001353917,0.001878682,0.004175668],"category_scores_gemma":[0.005251996,0.0007869239,0.000546006,0.001016544,0.0007338505,0.001491594,0.001117865,0.001289202,0.00102758],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000743536,"about_ca_system_score_gemma":0.001155167,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007976376,"about_ca_topic_score_gemma":0.009746468,"domain_scores_codex":[0.9997471,0.00009323376,0.00001723747,0.00003115373,0.00007830709,0.00003289736],"domain_scores_gemma":[0.9980344,0.001215352,0.0001225589,0.000185794,0.0003403165,0.0001016246],"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":[0.0001998543,0.0001637966,0.001784603,0.0001892273,0.00006911153,0.0002604549,0.000363319,0.8706509,0.008924775,0.06902433,0.002292786,0.04607678],"study_design_scores_gemma":[0.000009042174,0.000006696652,0.00006776188,0.000005586401,0.000002177388,0.000007084902,0.00001612134,0.9936398,0.0004827387,0.005513748,0.0002432003,0.000006161777],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.149102,0.0002075743,0.843368,0.0001961794,0.0001165275,0.00008133346,0.0001937996,0.0009365943,0.005797917],"genre_scores_gemma":[0.5891147,0.0001192109,0.4040741,0.0001339204,0.00003389821,0.00020694,0.0003910218,0.0008651651,0.00506104],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007976376,"threshold_uncertainty_score":0.0158599,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04217891600658467,"score_gpt":0.2830879185933967,"score_spread":0.240909002586812,"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."}}