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Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

✍ Scribed by Neese, Frank


Book ID
111656947
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
373 KB
Volume
127
Category
Article
ISSN
0021-9606

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📜 SIMILAR VOLUMES


Performance of the Harris functional for
✍ John Cullen 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB

The Harris functional is a noniterative variational procedure that uses an input charge density to produce an energy that is surprisingly accurate compared to the converged Kohn-Sham self-consistent result. We adapted and generalized this functional for the Hartree-Fock closed- and open-shell cases