LBONE: Difference between revisions
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{{TAGDEF|LBONE|.TRUE. {{!}} .FALSE. | .FALSE.}} | {{TAGDEF|LBONE|.TRUE. {{!}} .FALSE. | .FALSE.}} | ||
Description: | Description: {{TAG|LBONE}} adds the small ''B''-component to the chemical shift tensor. | ||
---- | ---- | ||
{{TAG|LBONE}} | {{TAG|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 {{TAG|LBONE}}=.TRUE.<ref name="dewijs:jcp:17"/> | |||
{{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}} | ||
== References == | == References == | ||
<references> | <references> | ||
<ref name="dewijs:jcp:17">[http://aip.scitation.org/doi/10.1063/1. | <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> | ||
---- | ---- | ||
[[Category:INCAR]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | ||
Latest revision as of 15:04, 12 December 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] LBONE only affects the one-center valence contributions to the chemical shift. The contribution of the core electrons includes the B-component by default.