| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374664 | Chemical Physics | 2011 | 9 Pages |
Abstract
⺠TDDFT Ligand-field (LF) excitations in 3d metal complexes are functional dependent. ⺠Study of Co(en)3(3+) links sensitivity to correlation/self-interaction balance. ⺠Correlation effects on the LF spectra are very large. ⺠Range separated functionals offer limited improvement due to spatial proximity of orbitals.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mark Rudolph, Tom Ziegler, Jochen Autschbach,