LLRAUG: Difference between revisions
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Revision as of 18:28, 1 March 2019
LLRAUG = .TRUE. | .FALSE.
Default: LLRAUG = .FALSE.
Description: LLRAUG adds the small B-component to the chemical shift tensor.
LLRAUG restores the small B-component of the wave function inside the PAW spheres in the linear-response calculation of the NMR chemical shift tensor. The POTCARs used in VASP are scalar-relativistic and the AE-partial waves are solutions of the scalar-relativistic Kohn-Sham equation for the spherical atom. These have a large (A) and a small (B) component. The latter is not retained on the POTCAR, but approximately restored when LLRAUG=.TRUE.[1] This is done only in the one-center valence contributions to the chemical shift. Core contributions to the chemical shift always contain contributions from both the A and B component.