LLRAUG: Difference between revisions
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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. | ||
== Related Tags and Sections == | |||
{{TAG|LCHIMAG}} | |||
Revision as of 16:22, 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.