Calculation of DFT-GIAO NMR shifts with the inclusion of spin-orbit coupling
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.476630
Reference41 articles.
1. Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory
2. Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes
3. Spin-orbit correction to NMR shielding constants from density functional theory
4. Relativistic study of nuclear magnetic shielding constants: hydrogen halides
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