The exchange-correlation potential in Kohn–Sham nuclear magnetic resonance shielding calculations
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.1590634
Reference47 articles.
1. Self-Consistent Equations Including Exchange and Correlation Effects
2. Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation Theory
3. Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: ?Loc.3? approximation
4. Curing difficult cases in magnetic properties prediction with self-interaction corrected density functional theory
5. Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach
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