{"id":"W4317425928","doi":"10.1021/acs.jctc.2c01036","title":"Accurate Spin–Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT","year":2023,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Atomic and Subatomic Physics Research","field":"Physics and Astronomy","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"Office of Science; National Research Foundation of Korea; York University; Natural Sciences and Engineering Research Council of Canada; Samsung Advanced Institute of Technology","keywords":"Time-dependent density functional theory; Coupling (piping); Spin–orbit interaction; Spin (aerodynamics); Physics; Relativistic quantum chemistry; Atomic physics; Quantum mechanics; Density functional theory; Materials science","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002199167,0.001282746,0.002394061,0.001208,0.001534849,0.001280552,0.003569771,0.002145848,0.005688712],"category_scores_gemma":[0.002382754,0.0006135067,0.00131428,0.001711835,0.0008536099,0.001952392,0.001094379,0.002150424,0.001573002],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002003478,"about_ca_system_score_gemma":0.003026167,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006696701,"about_ca_topic_score_gemma":0.01006143,"domain_scores_codex":[0.9992871,0.0002133453,0.00003389264,0.0000535927,0.0002975265,0.0001144772],"domain_scores_gemma":[0.9990106,0.000273741,0.00005052291,0.0002867364,0.0003221249,0.00005632691],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.000267956,0.0002016793,0.0013068,0.0007689711,0.0002125045,0.0007158031,0.0004148897,0.5681901,0.0186146,0.317678,0.01193087,0.07969783],"study_design_scores_gemma":[0.00002782596,0.00003064595,0.00008306157,0.00001655622,0.00001397381,0.00004406889,0.00002126659,0.9868315,0.001633946,0.009172465,0.002095381,0.00002937772],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.04121503,0.000903165,0.9349623,0.0002969887,0.0002858292,0.0001793822,0.0006179019,0.001732301,0.01980711],"genre_scores_gemma":[0.5305125,0.001201018,0.4599095,0.0003237188,0.0001414093,0.0006883562,0.001333552,0.001183006,0.004706974],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006696701,"threshold_uncertainty_score":0.01903057,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02599930525342685,"score_gpt":0.3343216637585827,"score_spread":0.3083223585051558,"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."}}