{"id":"W2794203428","doi":"10.1007/s00214-018-2200-9","title":"Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals","year":2018,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":44,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Saskatchewan","funders":"","keywords":"Linear combination of atomic orbitals; Polarizability; Atomic orbital; Density functional theory; Electronic structure; Quantum mechanics; Basis (linear algebra); Chemistry; Type (biology); Physics; STO-nG basis sets; Basis function; Atomic physics; Electron; Computational chemistry; Mathematics; Molecule; Geometry","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":[0.0004005055,0.0003485858,0.0005157544,0.001148721,0.000973355,0.001231557,0.001700914,0.0009054422,0.01256974],"category_scores_gemma":[0.00192094,0.000204267,0.0007145141,0.0009301871,0.00114464,0.001409827,0.001177001,0.001331314,0.002613704],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006135678,"about_ca_system_score_gemma":0.001200052,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004602292,"about_ca_topic_score_gemma":0.005653699,"domain_scores_codex":[0.9997455,0.00006508625,0.00001225072,0.00003063905,0.0001117226,0.00003475769],"domain_scores_gemma":[0.9995542,0.00008149382,0.00002057749,0.0001706424,0.0001305641,0.0000424465],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00001589883,0.00002345931,0.0001592479,0.0000472349,0.000008904134,0.00007995187,0.00005655553,0.01493208,0.001045428,0.9577323,0.004276003,0.02162293],"study_design_scores_gemma":[0.00001500953,0.00001463129,0.0001413072,0.00003744688,0.000005349451,0.00009103954,0.00003750782,0.2462369,0.0009761078,0.7402989,0.01212791,0.00001783912],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.03837666,0.0004453977,0.7840736,0.001093959,0.0007466495,0.0001506256,0.0006138299,0.001449209,0.1730502],"genre_scores_gemma":[0.5328551,0.000855292,0.4229212,0.001374815,0.0004635027,0.00043421,0.0007391221,0.001965453,0.03839132],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.01256974,"threshold_uncertainty_score":0.04205,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00854126163314767,"score_gpt":0.2555710787291915,"score_spread":0.2470298170960438,"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."}}