{"id":"W2766290451","doi":"10.1016/j.chemphys.2017.10.006","title":"A multimode-like scheme for selecting the centers of Gaussian basis functions when computing vibrational spectra","year":2017,"lang":"en","type":"article","venue":"Chemical Physics","topic":"Spectroscopy and Laser Applications","field":"Chemistry","cited_by":40,"is_retracted":false,"has_abstract":false,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada; Ministry of Education - Singapore; Alexander von Humboldt-Stiftung","keywords":"Gaussian; Multi-mode optical fiber; Basis function; Basis (linear algebra); Basis set; Gaussian function; Hyperplane; Chemistry; Statistical physics; Mathematical analysis; Algorithm; Mathematics; Physics; Computational chemistry; Optics; Combinatorics; Geometry; Optical fiber","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":[],"consensus_categories":[],"category_scores_codex":[0.00005755776,0.0001258099,0.0001446583,0.000006800177,0.0006096869,0.00006953953,0.0003780909,0.00006333061,0.0001081799],"category_scores_gemma":[0.00007374639,0.0001080293,0.0001479661,0.00004168835,0.0001562482,0.0001001814,0.00007775352,0.0002054654,0.000005523999],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005339111,"about_ca_system_score_gemma":0.00004607769,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002946169,"about_ca_topic_score_gemma":0.000003398014,"domain_scores_codex":[0.9992091,0.0000035728,0.0001961627,0.0002422207,0.000132931,0.000216004],"domain_scores_gemma":[0.9989691,0.0001850964,0.0002133358,0.0005033706,0.00007532626,0.00005381475],"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":[0.00002442053,0.0001252456,0.001220064,0.00004953902,0.00006446182,5.675695e-8,0.000223622,0.00005583327,0.9925153,0.002927211,0.001728241,0.001066064],"study_design_scores_gemma":[0.0004248451,0.000005922554,0.0001677005,0.00003333615,0.00004457269,0.00000114924,0.000132364,0.04752095,0.9468069,0.003562953,0.001167458,0.0001318612],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5982291,0.00003714701,0.3637892,0.002542149,0.0001855281,0.0003213709,0.0002663503,0.0001839348,0.0344452],"genre_scores_gemma":[0.982438,9.550376e-7,0.01648472,0.00007649564,0.0006366966,0.00004657557,0.0001099428,0.00002080877,0.0001858035],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3842089,"threshold_uncertainty_score":0.4689281,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02359661508325172,"score_gpt":0.2812736796635089,"score_spread":0.2576770645802571,"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."}}