LLRAUG: Difference between revisions
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{{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} | {{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} | ||
Description: | Description: {{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 | ||
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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'') | equation for the spherical atom. These have a large (''A'') and a small (''B'') component. | ||
The latter | The latter is not retained on the POTCAR, but approximately restored when {{TAG|LLRAUG}}=.TRUE.<ref name="dewijs:jcp:17"/> | ||
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'' | Core contributions to the chemical shift always contain contributions from both the ''A'' and ''B'' component. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 12:59, 14 July 2017
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.