{"id":"W2019086520","doi":"10.1007/s00214-010-0819-2","title":"Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations","year":2010,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":55,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Time-dependent density functional theory; Density functional theory; Atomic orbital; Spin (aerodynamics); Orbital-free density functional theory; Physics; Energy functional; Chemistry; Molecular physics; Quantum mechanics; Electron; Thermodynamics","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0003696177,0.0002563652,0.0002779547,0.0000344164,0.0002367568,0.00003480657,0.0003288517,0.0001000576,0.002842385],"category_scores_gemma":[0.0001944698,0.000208621,0.0001472163,0.0003142986,0.001185884,0.0001599514,0.0001863231,0.0006870196,0.00008548291],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000392143,"about_ca_system_score_gemma":0.00005300249,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005031709,"about_ca_topic_score_gemma":9.513031e-7,"domain_scores_codex":[0.9983849,0.00005724098,0.0003650496,0.0003750378,0.000477299,0.0003404638],"domain_scores_gemma":[0.9983088,0.0006798081,0.0001562658,0.000491877,0.0002731743,0.00009005283],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0002831686,0.001426722,0.02363448,0.00005867292,0.0002554022,0.000004208384,0.0004271416,0.002154225,0.2799016,0.6905139,0.0007397381,0.0006007846],"study_design_scores_gemma":[0.0008628857,0.00001376367,0.01899109,0.00002339891,0.0001028546,0.000006246288,0.000570071,0.0003854286,0.125027,0.8536339,0.00002851833,0.000354802],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9620174,0.000006947642,0.02089571,0.0001560148,0.0001366878,0.0001665678,0.0001343389,0.00002855021,0.01645775],"genre_scores_gemma":[0.9985924,9.107608e-7,0.0003323213,0.00008277589,0.0004099951,0.0000436608,0.0002240847,0.00002259124,0.0002912702],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.16312,"threshold_uncertainty_score":0.9980692,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006421734309790319,"score_gpt":0.2315841104394742,"score_spread":0.2251623761296839,"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."}}