{"id":"W2095228932","doi":"10.1063/1.2361295","title":"A truncated version of reduced multireference coupled-cluster method with singles and doubles and noniterative triples: Application to F2 and Ni(CO)n (n=1, 2, and 4)","year":2006,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Coupled cluster; Wave function; Bent molecular geometry; Complete active space; Physics; Chemistry; Bond length; Multireference configuration interaction; Computational chemistry; Atomic physics; Configuration interaction; Quantum mechanics; Molecule; Density functional theory; Basis set","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":[0.0006135944,0.0007036803,0.001434125,0.0004860647,0.0008980006,0.0006945388,0.003382487,0.001721271,0.00473385],"category_scores_gemma":[0.001397069,0.0003545171,0.0008372918,0.0008757255,0.0004926687,0.001015024,0.0008968099,0.001480566,0.001456711],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00104488,"about_ca_system_score_gemma":0.002328747,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0122516,"about_ca_topic_score_gemma":0.01218263,"domain_scores_codex":[0.9996464,0.00008611607,0.00001598621,0.00005096314,0.0001638493,0.00003661821],"domain_scores_gemma":[0.999463,0.0001054444,0.00003142299,0.0001801469,0.0001732798,0.00004667175],"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":[0.0001515137,0.0001509392,0.0005615135,0.0005288375,0.0001324262,0.0007732292,0.000238605,0.7931743,0.02298676,0.07698318,0.00917406,0.09514451],"study_design_scores_gemma":[0.00002098576,0.00003008996,0.0001037389,0.00001260997,0.000008172357,0.00005548026,0.00002255875,0.9864993,0.001876571,0.007979171,0.003360843,0.00003040366],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05052957,0.001031011,0.9233227,0.0005555291,0.000334952,0.0003697463,0.001150359,0.002281087,0.02042507],"genre_scores_gemma":[0.3322293,0.000871085,0.653522,0.0003502365,0.0001029408,0.0009587319,0.001359591,0.0007840067,0.009821976],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.0122516,"threshold_uncertainty_score":0.02436054,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009127015828017986,"score_gpt":0.2682434345684755,"score_spread":0.2591164187404575,"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."}}