{"id":"W1990212761","doi":"10.1063/1.4866795","title":"Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure","year":2014,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":53,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Coupled cluster; Hamiltonian (control theory); Linear subspace; Electronic structure; Chemistry; Equations of motion; Multireference configuration interaction; Atomic orbital; Subspace topology; Quantum mechanics; Physics; Atomic physics; Configuration interaction; Computational chemistry; Mathematics; Mathematical analysis; Excited state; Molecule; 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":[0.0001620365,0.0001286094,0.0002748953,0.00001172164,0.00005361885,0.000008647517,0.0002682733,0.00002613668,0.000003371042],"category_scores_gemma":[0.0000196591,0.00008898197,0.00007227201,0.0001257742,0.0001211811,0.0001314692,0.00006299437,0.0003171363,4.543744e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003283768,"about_ca_system_score_gemma":0.00001893741,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008510613,"about_ca_topic_score_gemma":1.693547e-7,"domain_scores_codex":[0.9991871,0.00004863852,0.0003104931,0.00008178965,0.0002161532,0.0001558403],"domain_scores_gemma":[0.9989647,0.0002772522,0.000305349,0.0002013873,0.0001958924,0.00005536747],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003763228,0.0006132603,0.0003676645,0.0001168888,0.0003628306,1.627856e-8,0.004664444,0.0122081,0.7941948,0.1015307,0.0001994804,0.0853655],"study_design_scores_gemma":[0.0008501913,0.00006376336,0.00006597566,0.00004092187,0.0001119773,0.000001178216,0.0001419111,0.01177757,0.308939,0.6778004,0.00007497902,0.0001321965],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5983728,0.00007799159,0.4004203,0.0002643406,0.00001157549,0.0001291581,0.000007210523,0.000004257487,0.0007124222],"genre_scores_gemma":[0.9975486,0.00001389235,0.002149157,0.00005487239,0.0002010798,0.000003387921,0.00001288243,0.00001186253,0.000004199979],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5762697,"threshold_uncertainty_score":0.3628579,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01264049064430145,"score_gpt":0.2432378947443556,"score_spread":0.2305974041000542,"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."}}