LBONE: Difference between revisions
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{{TAG|LBONE} only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default. | {{TAG|LBONE} only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default. | ||
== Related | == Related tags and articless == | ||
{{TAG|LCHIMAG}} | {{TAG|LCHIMAG}} | ||
Revision as of 14:27, 8 April 2022
LBONE = .TRUE. | .FALSE.
Default: LBONE = .FALSE.
Description: LBONE adds the small B-component to the chemical shift tensor.
LBONE 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 LBONE=.TRUE.[1] {{TAG|LBONE} only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default.