LLRAUG: Difference between revisions
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== References == | == References == | ||
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<ref name="dewijs:jcp:17">[http:// | <ref name="dewijs:jcp:17">[http://aip.scitation.org/doi/10.1063/1.4975122 G. A. de Wijs, R. Laskowski, P. Blaha, R. W. A. Havenith, G. Kresse, M. Marsman, J. Chem. Phys. 146, 064115 (2017).]</ref> | ||
</references> | </references> | ||
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Revision as of 16:39, 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.[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.