{"paper":{"title":"Numerical local \"hybrid\" functional treatment of selected diatomic molecules: comparison of energies and multipole moments to conventional hybrid functionals","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Artem E. Masunov, Ivan A. Mikhailov, Olga A. Shukruto, Valentin V. Karasiev","submitted_at":"2012-10-25T16:30:22Z","abstract_excerpt":"New local \"hybrid\" functionals proposed by V. V. Karasiev in [J. Chem. Phys. {\\bf 118}, 8567 (2003)] are benchmarked against nonlocal hybrid functionals. Their performance is tested on the total and high occupied orbital energies, as well as the electric moments of selected diatomic molecules. The new functionals, along with the Hartree-Fock and non-hybrid functionals, are employed for finite-difference calculations, which are basis-independent. Basis set errors in the total energy and electric moments are calculated for the 6-311G, 6-311G++G(3df,3pd) and AUG-cc-pVnZ (n=3,4,6) basis sets used "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1210.6897","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}