{"id":"W2042212021","doi":"10.1063/1.4791569","title":"ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":129,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Kohn–Sham equations; Polarizability; Density functional theory; Dipole; Electronegativity; Atom (system on chip); Context (archaeology); Chemistry; Computational chemistry; van der Waals force; Molecule; Atoms in molecules; Legendre polynomials; Quantum mechanics; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001357684,0.0002135321,0.0003818704,0.00001682555,0.00008324946,0.00004844878,0.0004131948,0.00004294869,0.001507682],"category_scores_gemma":[0.0000183964,0.0001328253,0.0001669912,0.0002796509,0.0001115507,0.0001781624,0.0001271936,0.0004657991,0.0001883566],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003577566,"about_ca_system_score_gemma":0.00003814528,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002250311,"about_ca_topic_score_gemma":1.447415e-7,"domain_scores_codex":[0.9988003,0.00003292363,0.0004096319,0.0001249426,0.0002815753,0.0003506147],"domain_scores_gemma":[0.9988212,0.0002013912,0.0002577763,0.0002199744,0.0003222553,0.0001774242],"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":[0.00007936312,0.0002049479,0.0002952233,0.00001325831,0.0002345672,6.028749e-7,0.0006226826,0.00001480598,0.9641036,0.002858208,0.03008919,0.001483509],"study_design_scores_gemma":[0.0005883301,0.00006236471,0.0001203254,0.00003283049,0.00007004488,0.000004133706,0.0003537021,0.0001274874,0.9377684,0.05864324,0.002022453,0.0002067017],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9912186,0.00005426938,0.00291866,0.0009348925,0.0001022125,0.0001682417,0.00001102823,0.00001537304,0.004576736],"genre_scores_gemma":[0.9975314,0.000001639939,0.0008012817,0.0004676018,0.0009884222,0.000008930187,0.000004612643,0.00002365087,0.000172431],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05578504,"threshold_uncertainty_score":0.9994051,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009788697367848384,"score_gpt":0.2432871758279062,"score_spread":0.2334984784600578,"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."}}