LLRAUG: Difference between revisions
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Description: The {{TAG|LLRAUG}} computes the two-center contributions to the chemical shift tensor. | Description: The {{TAG|LLRAUG}} computes the two-center contributions to the chemical shift tensor. | ||
---- | ---- | ||
{{TAG|LLRAUG}} restores the small B-component of the wave function inside | {{TAG|LLRAUG}} restores the small ''B''-component of the wave function inside | ||
the PAW spheres in the linear-response calculation of the NMR chemical shift | the PAW spheres in the linear-response calculation of the NMR chemical shift | ||
tensor. The POTCARs used in VASP are scalar-relativistic and the | tensor. The POTCARs used in VASP are scalar-relativistic and the | ||
AE-partial waves are solutions of the scalar-relativistic Kohn-Sham | AE-partial waves are solutions of the scalar-relativistic Kohn-Sham | ||
equation for the spherical atom. These have large (A) and small (B) components. | 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 {{TAG|LLRAUG}}=.TRUE.[ref] | The latter are not retained on the POTCAR, but approximately restored when {{TAG|LLRAUG}}=.TRUE.[ref] | ||
This is done only in the one-center valence contributions to the chemical shift. | 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. | Core contributions to the chemical shift always contain contributions from both the ''A'' and ''B'' components. | ||
Revision as of 16:20, 13 July 2017
LLRAUG = .TRUE. | .FALSE.
Default: LLRAUG = .FALSE.
Description: The LLRAUG computes the two-center contributions 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.[ref] 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.