Description
In this document, we provide supporting information to the main text. This comprises: geometries of the employed molecular structures, calculated excitation energies for functionals, and a discussion of the evaluation of the (new) matrix elements needed in ROKS-TDA-SOC.
| Date made available | 2026 |
|---|---|
| Publisher | AIP Publishing |
Keywords
- FOS: Chemical sciences
Research output
- 1 Article
-
Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling: Inclusion of spin-flip-down states
Chibueze, C. S. & Visscher, L., 14 Jan 2026, In: The Journal of chemical physics. 164, 2, p. 1-14 14 p., 024101.Research output: Contribution to Journal › Article › Academic › peer-review
Open Access
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