{"id":"W2146300023","doi":"10.1002/jcc.10188","title":"A practical and efficient method to calculate AIM localization and delocalization indices at post‐HF levels of theory","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":74,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Gaussian; Delocalized electron; Wave function; Set (abstract data type); Computational chemistry; Statistical physics; Molecular orbital; Hartree–Fock method; Molecule; Mathematics; Physics; Computer science; Quantum mechanics; Chemistry","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":[0.00164702,0.001113844,0.0009430111,0.001957766,0.001010166,0.0008903043,0.00224207,0.001345596,0.01498675],"category_scores_gemma":[0.002334165,0.000482552,0.0007310068,0.001287204,0.0005113066,0.001310022,0.001022446,0.0015996,0.005318228],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005259853,"about_ca_system_score_gemma":0.001780052,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001133147,"about_ca_topic_score_gemma":0.002264715,"domain_scores_codex":[0.9994704,0.0001189461,0.00002168836,0.00003758963,0.0003077053,0.00004367511],"domain_scores_gemma":[0.9990689,0.0002698098,0.000056493,0.000208913,0.0003499659,0.00004606859],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001683226,0.000297563,0.001056784,0.0007138877,0.0001858352,0.0002856299,0.0002455479,0.1488703,0.02262725,0.2207998,0.02994153,0.5748076],"study_design_scores_gemma":[0.000137591,0.0001424409,0.000586234,0.00005685055,0.00004524497,0.0002547027,0.00005224917,0.9175072,0.01061574,0.04889949,0.02157273,0.0001295408],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.001788053,0.0000411021,0.9943737,0.00005393327,0.00004730493,0.00009205102,0.00009107027,0.001372847,0.00213994],"genre_scores_gemma":[0.02937801,0.00009757393,0.9658214,0.00007728449,0.00003117642,0.0007964774,0.0001872706,0.0005741595,0.003036678],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01498675,"threshold_uncertainty_score":0.05013567,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0125437084608092,"score_gpt":0.3166771087209257,"score_spread":0.3041334002601165,"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."}}