{"id":"W2103814944","doi":"10.1021/acs.jpclett.5b02062","title":"Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum–Classical Methods","year":2015,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry Letters","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":110,"is_retracted":false,"has_abstract":true,"ca_institutions":"The Scarborough Hospital; University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Alfred P. Sloan Foundation","keywords":"Benchmark (surveying); Bottleneck; Representation (politics); Atomic orbital; Wave function; Quantum; Slater determinant; Scheme (mathematics); Applied mathematics; Derivative (finance); Numerical differentiation; Physics; Computer science; Statistical physics; Computational chemistry; Mathematics; Quantum mechanics; Mathematical analysis; Chemistry; Electron","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":[0.001145127,0.0001769531,0.0004659807,0.00001321263,0.0000687432,0.0000136399,0.0002790184,0.00002864879,0.00004691722],"category_scores_gemma":[0.0002333721,0.000115595,0.0002704604,0.000139279,0.000228614,0.00008269006,0.00004847605,0.00028723,0.000003670468],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009456185,"about_ca_system_score_gemma":0.0001061439,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009264742,"about_ca_topic_score_gemma":2.444429e-8,"domain_scores_codex":[0.9986023,0.0001330757,0.0003927537,0.0001208181,0.0005256326,0.0002253818],"domain_scores_gemma":[0.9978113,0.000965074,0.0005062129,0.0001467965,0.0004371799,0.0001333904],"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":[0.0001780178,0.0002132462,0.00005112046,0.00001910389,0.0002578038,1.784247e-7,0.0007148438,0.001812338,0.9924096,0.0001806119,0.002920619,0.001242508],"study_design_scores_gemma":[0.001211364,0.0001166964,0.00005185971,0.0000410272,0.0004895164,0.000002320892,0.0005876424,0.09471582,0.8939708,0.008505545,0.0001601376,0.000147218],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9284785,0.00004174565,0.06913617,0.001828758,0.00005508928,0.0001392326,0.00001651454,0.00000543288,0.0002986016],"genre_scores_gemma":[0.9972454,4.062974e-7,0.001723882,0.00005931919,0.0009227346,0.0000133058,0.000007902409,0.00001612702,0.00001094486],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09843875,"threshold_uncertainty_score":0.4713826,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03527321397476934,"score_gpt":0.3474419459808774,"score_spread":0.3121687320061081,"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."}}