{"id":"W1542009052","doi":"10.1016/s0898-8838(10)62002-8","title":"Calculation of Magnetic Circular Dichroism Spectra With Time-Dependent Density Functional Theory","year":2010,"lang":"en","type":"book-chapter","venue":"Advances in inorganic chemistry","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":18,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"","keywords":"Time-dependent density functional theory; Density functional theory; Chemistry; Polarizability; Degenerate energy levels; Magnetic circular dichroism; Spectral line; Dipole; Circular dichroism; Excitation; Physics; Atomic physics; Molecular physics; Quantum mechanics; Computational chemistry; Molecule; Crystallography","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0002637537,0.0004229487,0.0004974389,0.00003563537,0.00006076939,0.00002034836,0.0003668443,0.0005021426,0.01621521],"category_scores_gemma":[0.00005251623,0.000407257,0.0000941312,0.00005072552,0.0004346282,0.0001371983,0.0001252087,0.0007052213,0.0001421991],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001672674,"about_ca_system_score_gemma":0.0002323093,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006258774,"about_ca_topic_score_gemma":0.00000855202,"domain_scores_codex":[0.997983,0.00001335107,0.0004914493,0.0006601189,0.0005690781,0.0002829502],"domain_scores_gemma":[0.9985281,0.0001168253,0.0004306215,0.0006880969,0.0001289876,0.0001074046],"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":[0.00009092482,0.00004228028,0.0001445876,0.0003933517,0.00001374622,0.00006918135,0.00003303993,0.00003656398,0.9984211,0.000514281,0.0000169181,0.0002239675],"study_design_scores_gemma":[0.0005160726,0.00003016016,0.0001699475,0.0002783058,0.0000709287,0.0003308284,0.000008425503,0.000005531012,0.9801518,0.01565949,0.002308266,0.0004701927],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.4936309,0.01167956,0.001010797,0.00003640991,0.00057367,0.0004180993,0.0002020645,0.0001837209,0.4922648],"genre_scores_gemma":[0.8797689,0.0004443532,0.0006432127,0.00002808501,0.0005284481,0.00001263755,0.0002118573,0.0001120168,0.1182505],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3861381,"threshold_uncertainty_score":0.9998379,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0044678359996905,"score_gpt":0.1932357168466709,"score_spread":0.1887678808469804,"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."}}