LBONE - Revision history

Csheldon at 15:51, 3 March 2025

2025-03-03T15:51:10Z

← Older revision		Revision as of 15:51, 3 March 2025
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	== References ==		== References ==

	[[Category:INCAR tag]][[Category:NMR~~]][[Category:Chemical shifts~~]]		[[Category:INCAR tag]][[Category:NMR]]

Csheldon at 08:52, 26 February 2025

2025-02-26T08:52:42Z

← Older revision		Revision as of 08:52, 26 February 2025
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	AE-partial waves are solutions of the scalar-relativistic Kohn-Sham		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.		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. {{Cite\|dewijs:jcp:2017}}.		The latter is not retained on the POTCAR, but approximately restored when {{TAG\|LBONE}}=.TRUE. {{Cite\|dewijs:laskowski:jcp:2017}}.
	{{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.

Csheldon at 08:52, 26 February 2025

2025-02-26T08:52:07Z

← Older revision		Revision as of 08:52, 26 February 2025
Line 8:		Line 8:
	AE-partial waves are solutions of the scalar-relativistic Kohn-Sham		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.		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. {{Cite\|dewijs:jcp:2017}}		The latter is not retained on the POTCAR, but approximately restored when {{TAG\|LBONE}}=.TRUE. {{Cite\|dewijs:jcp:2017}}.
	{{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.

Csheldon at 08:51, 26 February 2025

2025-02-26T08:51:54Z

← Older revision		Revision as of 08:51, 26 February 2025
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	== References ==		== References ==
	~~<references>~~
	~~<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>~~
	~~----~~

	[[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]]		[[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]]

Csheldon at 08:51, 26 February 2025

2025-02-26T08:51:44Z

← Older revision		Revision as of 08:51, 26 February 2025
Line 8:		Line 8:
	AE-partial waves are solutions of the scalar-relativistic Kohn-Sham		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.		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"/>~~		The latter is not retained on the POTCAR, but approximately restored when {{TAG\|LBONE}}=.TRUE. {{Cite\|dewijs:jcp:2017}}
	{{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.

Gilles at 15:04, 12 December 2022

2022-12-12T15:04:46Z

← Older revision		Revision as of 15:04, 12 December 2022
Line 9:		Line 9:
	equation for the spherical atom. These have a large (''A'') and a small (''B'') component.		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"/>		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.		{{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 tags and articless ==		== Related tags and articless ==

Karsai: /* References */

2022-04-08T14:27:16Z

References

← Older revision		Revision as of 14:27, 8 April 2022
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	</references>		</references>
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:NMR]][[Category:Chemical shifts]]		[[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]]

Karsai: /* Related Tags and Sections */

2022-04-08T14:27:08Z

Related Tags and Sections

← Older revision		Revision as of 14:27, 8 April 2022
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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 ~~Tags~~ and ~~Sections~~ ==		== Related tags and articless ==
	{{TAG\|LCHIMAG}}		{{TAG\|LCHIMAG}}

Gilles at 10:00, 24 April 2019

2019-04-24T10:00:25Z

← Older revision		Revision as of 10:00, 24 April 2019
Line 9:		Line 9:
	equation for the spherical atom. These have a large (''A'') and a small (''B'') component.		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"/>		The latter is not retained on the POTCAR, but approximately restored when {{TAG\|LBONE}}=.TRUE.<ref name="dewijs:jcp:17"/>
	~~This is done~~ only in the one-center valence contributions to the chemical shift.		{{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 Tags and Sections ==		== Related Tags and Sections ==

Gilles: This previously had the description of LLRAUG.

2019-04-24T09:56:56Z

This previously had the description of LLRAUG.

← Older revision		Revision as of 09:56, 24 April 2019
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	{{TAGDEF\|LBONE\|.TRUE. {{!}} .FALSE. \| .FALSE.}}		{{TAGDEF\|LBONE\|.TRUE. {{!}} .FALSE. \| .FALSE.}}

	Description: {{TAG\|LBONE}} ~~calculates~~ the ~~two~~-~~center contributions~~ to the chemical shift tensor.		Description: {{TAG\|LBONE}} adds the small ''B''-component to the chemical shift tensor.
	----		----
	{{TAG\|LBONE}} ~~switches on two~~-~~center contributions to~~ the ~~NMR chemical shift tensor.~~		{{TAG\|LBONE}} restores the small ''B''-component of the wave function inside
	~~These are contributions due to~~ the ~~augmentation~~		the PAW spheres in the linear-response calculation of the NMR chemical shift
	~~currents in other~~ PAW spheres ~~than~~ the ~~sphere with the atom for which~~ the shift tensor ~~is calculated~~.		tensor. The POTCARs used in VASP are scalar-relativistic and the
	~~Typically these contributions~~ are ~~safely neglected.~~		AE-partial waves are solutions of the scalar-relativistic Kohn-Sham
	~~It makes sense to include them~~ for ~~accurate calculations with hard potentials~~ (~~<tt>*_h</tt>~~)		equation for the spherical atom. These have a large (''A'') and a small (''B'') component.
	~~on systems containing (non-hydrogen) atoms from the top rows of the periodic~~		The latter is not retained on the POTCAR, but approximately restored when {{TAG\|LBONE}}=.TRUE.<ref name="dewijs:jcp:17"/>
	~~table~~ (B~~, C, N, O, F~~)~~, typically with short bonds, e.g~~. ~~C<sub>2</sub>H<sub>2</sub>, where~~		This is done only in the one-center valence contributions to the chemical shift.
	~~effects up to a few ppm are possible. For such systems using standard potentials~~
	~~typically introduces larger inaccuracies.~~ The ~~two-center contributions are calculated using~~
	~~a multipole expansion of the current density that~~ is ~~represented~~ on the ~~plane wave grid~~.<ref name="dewijs:jcp:17"/>

	== Related Tags and Sections ==		== Related Tags and Sections ==
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	== References ==		== References ==
	<references>		<references>
	<ref name="dewijs:jcp:17"> ~~As in Sec. III.A.3 of~~ [http://aip.scitation.org/doi/10.1063/1.~~4810799 F. Vasconcelos,~~ G.A. de Wijs, R. W. A. Havenith, M. Marsman~~, G. Kresse~~, J. Chem. Phys. ~~139~~, ~~014109~~ (~~2013~~).]</ref>		<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>
	----		----