Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of High-Spin Strongly Correlated Systems
. For all systems studied, GVB-BCCC5 can predict the energy differences between different spin states with an accuracy comparable to the density matrix renormalization group (DMRG) method. This work demonstrates that GVB-BCCC5 is a promising tool for the accurate description of high-spin SC systems within the active spaces.
Authors
- Feichao Han
- Xiaochuan Ren (ORCID: https://orcid.org/0000-0002-5550-9563)
- Shuhua Li
- Pengfei Ma
- Cong Sun
- Wei Li (ORCID: https://orcid.org/0000-0001-7801-3643)
Institutions
- Ministry of Education and Child Care (CA)
- Nanjing University (CN)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-15
- DOI
- https://doi.org/10.1021/acs.jctc.6c00110
- Primary Topic
- Physics of Superconductivity and Magnetism
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Ministry of Education of the People's Republic of China