| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382551 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
⺠A reliable DFT protocol is validated for EFGs of 3d transition metal complexes. ⺠Large uncontracted basis sets are necessary on the metal, but a nonrelativistic treatment is sufficient. ⺠Because smaller basis sets can be employed on the ligand atoms, the protocol can be applied to larger complexes.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ragnar Bjornsson, Michael Bühl,