We report the first implementation of the calculation of electronic g-tensors by density functional methods with hybrid functionals. Spin-orbit coupling is treated by the atomic meanfield approximation. g-Tensors for a set of small main group radicals and for a series of ten 3d and two 4d transition
β¦ LIBER β¦
Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid Functionals
β Scribed by Arbuznikov, Alexei V.; Kaupp, Martin
- Book ID
- 127050117
- Publisher
- American Chemical Society
- Year
- 2009
- Tongue
- English
- Weight
- 143 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1549-9618
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