{"id":"W2982092637","doi":"10.1002/jcc.26087","title":"Pseudodiagonalization‐based wavefunction optimization with contracted planewave basis functions","year":2019,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Nonlinear Optical Materials Research","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Wave function; Basis set; Basis (linear algebra); Basis function; Subspace topology; Atomic orbital; Mathematics; Quantum mechanics; Density matrix; Hybrid functional; Computational chemistry; Physics; Density functional theory; Mathematical analysis; Chemistry; Geometry; Electron; Quantum","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0003573588,0.0001272356,0.0002258787,0.00007862275,0.00007439003,0.0001227043,0.000154996,0.00008303567,0.006345544],"category_scores_gemma":[0.0001170299,0.0001023373,0.00005951253,0.0002158751,0.00006651087,0.0002803832,0.00001866423,0.0001563051,0.0001228678],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001085714,"about_ca_system_score_gemma":0.0004400758,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002788717,"about_ca_topic_score_gemma":2.496046e-7,"domain_scores_codex":[0.9983797,0.00005997712,0.0004576212,0.000163817,0.0007660462,0.000172838],"domain_scores_gemma":[0.9978966,0.0003388595,0.0003877945,0.000117994,0.001131309,0.0001274937],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004185992,0.0001000399,0.0004363997,0.00005370647,0.00001881266,0.000008529397,0.000007618667,0.7848299,0.2138726,0.00001619718,0.0002013981,0.00003628003],"study_design_scores_gemma":[0.006330975,0.0006669507,0.005562481,0.0003220669,0.0001300173,0.0006906298,0.0001527305,0.3339774,0.6491194,0.0009600585,0.001521467,0.0005657896],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8635544,0.00001486271,0.1347184,0.0003862708,0.0002253107,0.0001115174,0.00004557941,0.00002683914,0.0009168097],"genre_scores_gemma":[0.9600611,0.000001647887,0.0390302,0.0001028023,0.0003043581,0.000003698094,0.0001801967,0.00002173733,0.0002942786],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4508524,"threshold_uncertainty_score":0.9945628,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008390915703327216,"score_gpt":0.2363956356346275,"score_spread":0.2280047199313002,"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."}}