Knowles Partitioning at the Multireference Level
A multireference generalization of the partitioning introduced recently by Knowles (<i>J. Chem. Phys.</i> 2022 156, 011101) is presented with the aim to study electronic systems at a medium level of correlation. The multireference formalism applied is the general framework of multiconfiguration perturbation theory (MCPT).
Authors
- Péter R. Śurján (ORCID: https://orcid.org/0000-0002-5714-1846)
- Ágnes Szabados (ORCID: https://orcid.org/0000-0001-7376-2637)
- András Gombás (ORCID: https://orcid.org/0009-0006-0194-5980)
Institutions
- Eötvös Loránd University (HU)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2024-10-11
- DOI
- https://doi.org/10.1021/acs.jpca.4c04279
- Citations
- 1
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.12