FR-TO ΔSCF: A Robust and Systematic Framework for Core Excitations
TDA (iterative vector interaction TDA) at computational cost comparable to ground-state SCF. The FR-TO procedure also converges more reliably than conventional MOM-type (maximum overlap method-type) schemes, particularly for systems with strong orbital mixing or ill-defined target-orbital character, providing a simple and systematic framework for core-level ΔSCF calculations.
Authors
- Bingbing Suo (ORCID: https://orcid.org/0000-0002-2308-2294)
- L. Q. Qin (ORCID: https://orcid.org/0000-0002-0195-3802)
Institutions
- Institute of Theoretical Physics (CN)
- Institute of Modern Physics (CN)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-27
- DOI
- https://doi.org/10.1021/acs.jctc.6c00161
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Northwest University