{"id":"W1993921780","doi":"10.1002/qua.951","title":"Coupled‐perturbed Hartree–Fock treatment of infinite periodic systems: Application to static polarizabilities and hyperpolarizabilities of polydiacetylene, polybutatriene, and interacting pairs of polyacetylene chains","year":2002,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"Polydiacetylene-based materials and applications","field":"Chemistry","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Fonds De La Recherche Scientifique - FNRS","keywords":"Polyacetylene; Hartree–Fock method; Molecular physics; Chemistry; Oligomer; Chain (unit); Computational chemistry; Polymer; Materials science; Physics; Polymer chemistry; Quantum mechanics; Organic chemistry","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":[0.0006375511,0.0006563322,0.0009125985,0.0006910155,0.001189958,0.0009097167,0.001580832,0.0008961287,0.002711285],"category_scores_gemma":[0.00114242,0.0005373773,0.0006478105,0.0006829688,0.001516939,0.0008880639,0.0006464352,0.0008973923,0.0003158721],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001094596,"about_ca_system_score_gemma":0.001482001,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0060873,"about_ca_topic_score_gemma":0.005126567,"domain_scores_codex":[0.999764,0.00007568712,0.000006698869,0.00001481019,0.00009514681,0.00004374039],"domain_scores_gemma":[0.9994776,0.0001956322,0.00003943206,0.0001346778,0.00009622767,0.00005641024],"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":[0.0001565734,0.0001025813,0.0005252836,0.00016701,0.00005225736,0.0005244324,0.0002160108,0.9070692,0.01743725,0.06416544,0.0005587733,0.009025057],"study_design_scores_gemma":[0.00003115936,0.00002224692,0.0001486927,0.000004844944,0.000006604908,0.00002547054,0.00002606362,0.9910241,0.001911098,0.006593221,0.0001969534,0.000009507231],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7798948,0.0005040983,0.1967885,0.0005195042,0.000109499,0.0001484251,0.0001947483,0.0004535325,0.02138693],"genre_scores_gemma":[0.9654691,0.0003510059,0.03024361,0.00008537282,0.00003379336,0.0001790762,0.0001447398,0.0001390519,0.003354096],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0060873,"threshold_uncertainty_score":0.01210374,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01488341861870931,"score_gpt":0.2473552821539424,"score_spread":0.2324718635352331,"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."}}