{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008834545,0.0007868489,0.0007663804,0.0006564379,0.0005941353,0.0007688463,0.001154073,0.0007374483,0.003418003],"category_scores_gemma":[0.001204504,0.0003470774,0.0006391311,0.00107004,0.0004731766,0.0006607399,0.0007494743,0.0009959413,0.0008897823],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004885179,"about_ca_system_score_gemma":0.001650555,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00265598,"about_ca_topic_score_gemma":0.003755273,"domain_scores_codex":[0.9996219,0.0001520701,0.00001519425,0.00003061207,0.0001373664,0.00004278337],"domain_scores_gemma":[0.9994517,0.0002433616,0.00003660972,0.0001035701,0.0001417117,0.00002313789],"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":[0.0001575023,0.0001754878,0.0007133937,0.0003679015,0.0001035255,0.0002277329,0.0001822124,0.7875112,0.01993228,0.09966263,0.005499481,0.08546669],"study_design_scores_gemma":[0.00001402968,0.0000253449,0.00008187625,0.000004671296,0.00000352071,0.000007712389,0.00001126161,0.9953917,0.001686915,0.001991474,0.000775045,0.000006321602],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.1147859,0.0003609078,0.8639923,0.0002020861,0.0001121896,0.0002559192,0.0004832985,0.000818149,0.01898935],"genre_scores_gemma":[0.3493278,0.0004635964,0.6418495,0.0001574844,0.00002658922,0.001143701,0.001196317,0.0004140164,0.005420926],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.003418003,"threshold_uncertainty_score":0.01143432,"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."}}