LLRAUG

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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.[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.

Related Tags and Sections

LCHIMAG

References


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