{"id":"W3120263848","doi":"10.1021/acs.jpclett.1c00073","title":"Simulating Vibronic Spectra without Born–Oppenheimer Surfaces","year":2021,"lang":"en","type":"preprint","venue":"The Journal of Physical Chemistry Letters","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Japan Society for the Promotion of Science; H2020 European Research Council; Deutsche Forschungsgemeinschaft; Flatiron Health; Simons Foundation","keywords":"Vibronic coupling; Vibronic spectroscopy; Curse of dimensionality; Potential energy; Born–Oppenheimer approximation; Field (mathematics); Density functional theory; Coupling (piping); Molecular dynamics; Spectral line; Physics; Statistical physics; Molecular physics; Molecule; Quantum mechanics; Materials science; Computer science; Mathematics","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":[0.0004697915,0.000428307,0.0006055797,0.0003418072,0.0006261616,0.0007604792,0.00109123,0.001177776,0.00211659],"category_scores_gemma":[0.001336208,0.0003046728,0.000451395,0.0004043926,0.001044442,0.001225498,0.0007635163,0.0009849276,0.0002335806],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005977041,"about_ca_system_score_gemma":0.0009131791,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005159893,"about_ca_topic_score_gemma":0.00268241,"domain_scores_codex":[0.9998472,0.00004352481,0.00000570327,0.00001512135,0.00005690614,0.00003162142],"domain_scores_gemma":[0.9995048,0.0003185277,0.00003234452,0.00007855833,0.00003449784,0.00003130538],"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":[0.00003771089,0.00006494026,0.0004147126,0.00003465357,0.00001738766,0.00009571261,0.00009300508,0.9599529,0.004921208,0.03142334,0.0001792016,0.002765242],"study_design_scores_gemma":[0.000005643061,0.000007827452,0.00003200188,0.000001327186,0.00000108907,0.0000051898,0.000005907367,0.9965881,0.0008875192,0.002371065,0.00009146705,0.000002810352],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.751793,0.0002416399,0.2274374,0.0004717563,0.00008057026,0.00009724173,0.0002153712,0.0004144766,0.01924865],"genre_scores_gemma":[0.9600351,0.0001278776,0.03670869,0.00007794488,0.0000148846,0.0001018517,0.0001212642,0.00009836697,0.002714031],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005159893,"threshold_uncertainty_score":0.01025969,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01245905103596321,"score_gpt":0.2711312111954072,"score_spread":0.2586721601594439,"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."}}