Weighted active space protocol for multireference machine-learned potentials.

Saved in:
Bibliographic Details
Title: Weighted active space protocol for multireference machine-learned potentials.
Authors: Seal A; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637., Perego S; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Hennefarth MR; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637., Raucci U; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Bonati L; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Ferguson AL; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.; Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637., Parrinello M; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Gagliardi L; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.; Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637.
Source: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2025 Sep 23; Vol. 122 (38), pp. e2513693122. Date of Electronic Publication: 2025 Sep 15.
Publication Type: Journal Article
Journal Info: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1091-6490
DOI:10.1073/pnas.2513693122