Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid Functionals
Author:
Affiliation:
1. Institut für Anorganische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct900392e
Reference99 articles.
1. Calculation of NMR and EPR Parameters
2. and references therein.
3. A new mixing of Hartree–Fock and local density‐functional theories
4. Density‐functional thermochemistry. III. The role of exact exchange
5. Note on Exchange Phenomena in the Thomas Atom
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5. Toward a fast evaluation of g -tensor of Cu containing systems: A DFT parametrized approach;Chemical Physics Letters;2014-10
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