LLRAUG: Difference between revisions
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{{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} | {{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} | ||
Description: The {{TAG|LLRAUG}} | Description: The {{TAG|LLRAUG}} adds the small ''B''-component to the chemical shift tensor. | ||
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{{TAG|LLRAUG}} restores the small ''B''-component of the wave function inside | {{TAG|LLRAUG}} restores the small ''B''-component of the wave function inside | ||
Revision as of 16:42, 13 July 2017
LLRAUG = .TRUE. | .FALSE.
Default: LLRAUG = .FALSE.
Description: The 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 large (A) and small (B) components. The latter are 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 components.