{"id":"W2027266970","doi":"10.1002/qua.560280824","title":"Configuration selection in the MCSCF method. I. Application to the B1∑+ state of HF","year":2009,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick; Dalhousie University","funders":"Medical Research Council; Natural Sciences and Engineering Research Council of Canada","keywords":"Wave function; Selection (genetic algorithm); Excited state; State (computer science); Chemistry; Atomic physics; Computational chemistry; Configuration interaction; Statistical physics; Physics; Computer science; Algorithm; Artificial intelligence","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":[],"consensus_categories":[],"category_scores_codex":[0.0002405493,0.00007619914,0.0001135306,0.00002148652,0.00003010181,0.00001911379,0.0003517572,0.00001263972,0.00001461044],"category_scores_gemma":[0.00002823176,0.00004913829,0.00007239159,0.0001233384,0.00001980661,0.00009359692,0.00001525301,0.0001985929,0.000002117783],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000457204,"about_ca_system_score_gemma":0.00002904073,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001628353,"about_ca_topic_score_gemma":4.705716e-7,"domain_scores_codex":[0.999161,0.0000245469,0.0003453883,0.0000795805,0.0003097738,0.00007971714],"domain_scores_gemma":[0.9990897,0.0001182291,0.0003646084,0.00007065174,0.0003397948,0.00001702733],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001026166,0.0001876992,0.0005276472,0.000004788228,0.0000905181,8.956113e-7,0.0007312323,0.02352148,0.9120002,0.005050006,0.0006155994,0.05716726],"study_design_scores_gemma":[0.0004075614,0.00004025872,0.003363814,0.00004056132,0.00001853972,0.00001003416,0.0004583943,0.002125217,0.8050752,0.1852277,0.003138193,0.00009455091],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4500178,0.00005120063,0.5408456,0.005800764,0.00008007105,0.0001171991,0.000016239,0.000004117063,0.003067031],"genre_scores_gemma":[0.9989091,0.000003979977,0.0005507141,0.0001530631,0.0003343707,0.000006158583,0.000007037557,0.000003758766,0.00003187853],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5488912,"threshold_uncertainty_score":0.2003801,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009155587030594086,"score_gpt":0.3194004632615071,"score_spread":0.310244876230913,"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."}}