{"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/resilience-of-hund-s-rule-in-the-chemical","title":"Resilience of Hund's rule in the Chemical Space of Small Organic Molecules","arxiv_id":"2402.13801","date":"2024-02-21","proceeding":null,"authors":["Atreyee Majumdar","Raghunathan Ramakrishnan"],"abstract":"We embark on a quest to identify small molecules in the chemical space that can potentially violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC(2) many-body method, we report the energies of S$_1$ and T$_1$ excited states of 12,880 closed-shell organic molecules within the bigQM7$\\omega$ dataset with up to 7 CONF atoms. In this comprehensive dataset, none of the molecules, in their minimum energy geometry, exhibit a negative S$_1$-T$_1$ energy gap at the ADC($2$) level while several molecules display values $<0.1$ eV. The spin-component-scaled double-hybrid method, SCS-PBE-QIDH, demonstrates the best agreement with ADC(2). Yet, at this level, a few molecules with a strained $sp^3$-N center turn out as false-positives with the S$_1$ state lower in energy than T$_1$. We investigate a prototypical cage molecule with an energy gap $<-0.2$ eV, which a closer examination revealed as another false positive. We conclude that in the chemical space of small closed-shell organic molecules, it is possible to identify geometric and electronic structural features giving rise to S$_1$-T$_1$ degeneracy; still, there is no evidence of a negative gap. We share the dataset generated for this study as a module, to facilitate seamless molecular discovery through data mining.","url_abs":"https://arxiv.org/abs/2402.13801v4","url_pdf":"https://arxiv.org/pdf/2402.13801v4.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":"resilience-of-hund-s-rule-in-the-chemical","repo_url":"https://github.com/moldis-group/pymoldis","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}