{"id":"W1974671781","doi":"10.1135/cccc20011164","title":"Analytic Energy Derivatives for the Direct Iterative Approach to the Generalized Bloch Equation","year":2001,"lang":"en","type":"article","venue":"Collection of Czechoslovak Chemical Communications","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Formalism (music); Hessian matrix; Bloch equations; Applied mathematics; Mathematics; Iterative method; Physics; Mathematical optimization; Quantum mechanics","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":[0.0009035355,0.0005415198,0.0004193829,0.0007619265,0.0004686623,0.001064552,0.0009283689,0.0006891435,0.00454917],"category_scores_gemma":[0.002395337,0.0002565063,0.0005815867,0.0006562572,0.001093042,0.00142298,0.001074876,0.001366811,0.001455559],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009185479,"about_ca_system_score_gemma":0.001259097,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00168273,"about_ca_topic_score_gemma":0.001925084,"domain_scores_codex":[0.9997094,0.00009125377,0.00001700397,0.00003274863,0.000124142,0.00002534453],"domain_scores_gemma":[0.9996586,0.0001261286,0.00002841361,0.0000535416,0.0001100149,0.00002334025],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000007692353,0.000008715548,0.00005399093,0.00004662208,0.000006901079,0.00004484782,0.00006134941,0.02005504,0.003173667,0.9632824,0.0009526554,0.01230604],"study_design_scores_gemma":[0.000008259591,0.00001948665,0.0001590523,0.00003175157,0.00000854058,0.0001367825,0.00002618247,0.3844508,0.002217984,0.6030334,0.009874892,0.00003272871],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.009719262,0.0006745729,0.973526,0.000270663,0.0001057634,0.00004278861,0.00007210438,0.0001310537,0.01545776],"genre_scores_gemma":[0.2821825,0.002504065,0.6778773,0.0003399964,0.0001713989,0.0003159189,0.0002581067,0.0006785289,0.03567221],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00454917,"threshold_uncertainty_score":0.0152185,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05394669341638922,"score_gpt":0.3100331495966318,"score_spread":0.2560864561802425,"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."}}