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Peer-reviewedCC BY 4.0Journal of Chemical Theory and Computation

A New Family of Nonempirical Range-Separated Functionals: RSX‑r2SCAN, RSX‑r2SCAN0, and RSX‑r2SCAN-QIDH

  • P. Maiz-Pastor1
  • E. Brémond2,3
  • A. J. Pérez-Jiménez1
  • C. Adamo4
  • J. C. Sancho-García1
4 affiliations
  1. 1Department of Physical Chemistry, University of Alicante, Alicante E-03080, Spain
  2. 2Université Paris Cité, ITODYS, CNRS, Paris F-75006, France
  3. 3Institut Universitaire de France, 103 Boulevard Saint Michel, Paris F-75005, France
  4. 4Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHs), UMR 8060, Paris F-75005, France
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Abstract

We extend the restored-regularized Strongly Constrained and Appropriately Normed (r2SCAN) nonempirical exchange-correlation functional to the Range-Separation eXchange (RSX) scheme, RSX-r2SCAN, where the range-separation parameter (ω) is obtained by applying a first-principles constraint, thus not relying on any empirical fitting. The corresponding exchange-correlation hybrid (i.e., RSX-r2SCAN0) and double-hybrid (i.e., RSX-r2SCAN-QIDH) versions are also built following this procedure, concomitantly assessing all the models on relevant systems (e.g., increasingly larger clusters of noninteracting He atoms) and a large data set of ionization potentials (e.g., GW100). The assessment is also done using the GMTKN55 database for general main-group thermochemistry, kinetics, and noncovalent interactions, along with the WTMAD-2 error metric and a more recent one called WTMAD-4. The assessment is completed with a detailed analysis of some of the GMTKN55 subsets most affected by self-interaction errors. Finally, the models are coupled to the VV10 correlation energy functional (RSX-r2SCAN-NL, r2SCAN0-NL, and RSX-r2SCAN-QIDH-NL) for nonlocal and long-range electronic effects, to accurately address noncovalently bound systems as well.

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Cite

BibTeXRIS
BibTeX
@article{maizpastor2026family,
  title = {{A New Family of Nonempirical Range-Separated Functionals: RSX‑r2SCAN, RSX‑r2SCAN0, and RSX‑r2SCAN-QIDH}},
  author = {P. Maiz-Pastor and E. Brémond and A. J. Pérez-Jiménez and C. Adamo and J. C. Sancho-García},
  journal = {Journal of Chemical Theory and Computation},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.jctc.6c01471},
  url = {https://doi.org/10.1021/acs.jctc.6c01471},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - A New Family of Nonempirical Range-Separated Functionals: RSX‑r2SCAN, RSX‑r2SCAN0, and RSX‑r2SCAN-QIDH
AU  - P. Maiz-Pastor
AU  - E. Brémond
AU  - A. J. Pérez-Jiménez
AU  - C. Adamo
AU  - J. C. Sancho-García
PY  - 2026
DA  - 2026/10/15
JO  - Journal of Chemical Theory and Computation
DO  - 10.1021/acs.jctc.6c01471
UR  - https://doi.org/10.1021/acs.jctc.6c01471
AB  - We extend the restored-regularized Strongly Constrained and Appropriately Normed (r2SCAN) nonempirical exchange-correlation functional to the Range-Separation eXchange (RSX) scheme, RSX-r2SCAN, where the range-separation parameter (ω) is obtained by applying a first-principles constraint, thus not relying on any empirical fitting. The corresponding exchange-correlation hybrid (i.e., RSX-r2SCAN0) and double-hybrid (i.e., RSX-r2SCAN-QIDH) versions are also built following this procedure, concomitantly assessing all the models on relevant systems (e.g., increasingly larger clusters of noninteracting He atoms) and a large data set of ionization potentials (e.g., GW100). The assessment is also done using the GMTKN55 database for general main-group thermochemistry, kinetics, and noncovalent interactions, along with the WTMAD-2 error metric and a more recent one called WTMAD-4. The assessment is completed with a detailed analysis of some of the GMTKN55 subsets most affected by self-interaction errors. Finally, the models are coupled to the VV10 correlation energy functional (RSX-r2SCAN-NL, r2SCAN0-NL, and RSX-r2SCAN-QIDH-NL) for nonlocal and long-range electronic effects, to accurately address noncovalently bound systems as well.
SN  - 1549-9618
SN  - 1549-9626
ER  -