{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/why-the-energy-is-sometimes-not-enough-a-dive","title":"Effect of molecular and electronic geometries on the electronic density in FLO-SIC","arxiv_id":"2201.11648","date":"2022-01-27","proceeding":null,"authors":["Simon Liebing","Kai Trepte","Sebastian Schwalbe"],"abstract":"Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-L\\\"owdin orbital (FLO) self-interaction correction (SIC) for cyclic, planar molecules. In this manuscript, the effect of the molecular and electronic geometries on dipole moments and polarizabilities is discussed for non-cyclic molecules. Computed values are presented for water, formaldehyde, and nitromethane. Continuing the work of Schwalbe et al. [J. Chem. Phys. vol. 153, (2020)], we reconfirm that systematic numerical parameter studies are essential to obtain consistent results in density functional theory (DFT) and SIC. In agreement with Trepte et al. [J. Chem. Phys., vol. 155, 2021], DFT agrees well with experiment for dipole moments, while SIC slightly overestimates them. A Linnett double-quartet electronic geometry is found to be energetically preferred for nitromethane.","url_abs":"https://arxiv.org/abs/2201.11648v3","url_pdf":"https://arxiv.org/pdf/2201.11648v3.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"why-the-energy-is-sometimes-not-enough-a-dive","repo_url":"https://gitlab.com/opensic/dippo","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"why-the-energy-is-sometimes-not-enough-a-dive","repo_url":"https://gitlab.com/opensic/pyflosic2","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}