{"id":"W134914322","doi":"10.1007/978-90-481-3862-3_5","title":"Ab initio Calculations","year":2010,"lang":"en","type":"book-chapter","venue":"Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"Trent University","funders":"","keywords":"Wave function; Dipole; Ab initio; Atomic orbital; Electronic correlation; Slater determinant; Ab initio quantum chemistry methods; Chemistry; Electron; Molecular orbital; Atomic physics; Physics; Computational chemistry; Molecular physics; Quantum mechanics; Molecule","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":[0.0003018021,0.0009749779,0.001206078,0.0008947355,0.001302889,0.001502975,0.002094639,0.0008773332,0.08268259],"category_scores_gemma":[0.001099909,0.0005124325,0.0007303213,0.001402754,0.0005289171,0.001413331,0.001107371,0.002146444,0.03946538],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007270257,"about_ca_system_score_gemma":0.0009285418,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002178253,"about_ca_topic_score_gemma":0.003036091,"domain_scores_codex":[0.9995858,0.00005703027,0.00001289739,0.00004819213,0.0002657356,0.00003037947],"domain_scores_gemma":[0.9997365,0.00006434513,0.000006282787,0.00009548907,0.00008520833,0.00001217007],"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":[0.00002931267,0.00008790362,0.0001129351,0.0005087095,0.00004827297,0.00005407874,0.00007157617,0.03541411,0.002158939,0.6061248,0.1596135,0.1957759],"study_design_scores_gemma":[0.00002536296,0.00002067131,0.0002553394,0.0001812942,0.00002520342,0.0001309262,0.00003823825,0.1286328,0.005207022,0.3559287,0.5095195,0.00003491568],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"other","genre_gemma":"methods","genre_scores_codex":[0.003014252,0.002780266,0.1898082,0.0008935274,0.001408818,0.0001299528,0.002543381,0.002731353,0.7966903],"genre_scores_gemma":[0.07934897,0.006443719,0.2745806,0.001244249,0.0007624676,0.0007711412,0.007527051,0.005603574,0.6237183],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.08268259,"threshold_uncertainty_score":0.2766008,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01266088361516628,"score_gpt":0.2480401735204784,"score_spread":0.2353792899053121,"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."}}