LVGVCALC - Revision history

Csheldon at 15:51, 3 March 2025

2025-03-03T15:51:38Z

← 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 09:03, 26 February 2025

2025-02-26T09:03:42Z

← Older revision		Revision as of 09:03, 26 February 2025
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LCHIMAG}} {{TAG\|LVGVAPPL}}		{{TAG\|LCHIMAG}}, {{TAG\|LVGVAPPL}}

	== References ==		== References ==

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

Csheldon at 09:03, 26 February 2025

2025-02-26T09:03:31Z

← Older revision		Revision as of 09:03, 26 February 2025
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LCHIMAG}}{{TAG\|LVGVAPPL}}		{{TAG\|LCHIMAG}} {{TAG\|LVGVAPPL}}

	== References ==		== References ==

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

Csheldon at 09:03, 26 February 2025

2025-02-26T09:03:26Z

← Older revision		Revision as of 09:03, 26 February 2025
Line 11:		Line 11:

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LCHIMAG}}		{{TAG\|LCHIMAG}}{{TAG\|LVGVAPPL}}

	== References ==		== References ==

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

Csheldon at 09:02, 26 February 2025

2025-02-26T09:02:18Z

← Older revision		Revision as of 09:02, 26 February 2025
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	== References ==		== References ==
	~~<references>~~
	~~<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref>~~
	~~<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. d'Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref>~~
	~~<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref>~~
	~~</references>~~
	~~----~~

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

Csheldon at 09:01, 26 February 2025

2025-02-26T09:01:14Z

← Older revision		Revision as of 09:01, 26 February 2025
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	{{TAG\|LVGVCALC}} is available as of VASP.6.4.0.		{{TAG\|LVGVCALC}} is available as of VASP.6.4.0.
	----		----
	When performing a chemical shift calculation the standard ''pGv'' susceptibility~~<ref name="yates:prb:07"/>~~ is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. {{TAG\|LVGVAPPL}} determines whether the ''vGv'' or ''pGv'' result is applied in the calculation of the <math>\mathbf{G=0}</math> contribution to the CSA tensor.		When performing a chemical shift calculation the standard ''pGv'' susceptibility is calculated and used in the calculation of the CSA tensor {{Cite\|yates:prb:2007}}. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. {{TAG\|LVGVAPPL}} determines whether the ''vGv'' or ''pGv'' result is applied in the calculation of the <math>\mathbf{G=0}</math> contribution to the CSA tensor.

	The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''~~<ref name="~~avezac:prb:~~01"/>~~		The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.'' {{Cite\|avezac:prb:2007}}.
	In VASP its ultra-soft generalization is used~~.<ref name="~~dewijs:jcp:~~18"/>~~		In VASP its ultra-soft generalization is used {{Cite\|dewijs:havenith:jcp:2021}}.

	== Related tags and articles ==		== Related tags and articles ==

Gilles at 14:50, 16 February 2023

2023-02-16T14:50:48Z

← Older revision		Revision as of 14:50, 16 February 2023
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	<references>		<references>
	<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref>		<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref>
	<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref>		<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. d'Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref>
	<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref>		<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref>
	</references>		</references>

Gilles at 13:31, 16 February 2023

2023-02-16T13:31:51Z

← Older revision		Revision as of 13:31, 16 February 2023
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	{{TAGDEF\|LVGVCALC\|.TRUE. {{!}} .FALSE. \| .TRUE.}}		{{TAGDEF\|LVGVCALC\|.TRUE. {{!}} .FALSE. \| .TRUE.}}

	~~WARNING: under construction.~~		Description: {{TAG\|LVGVCALC}} switches on calculation of the ''vGv'' expression for the orbital magnetic susceptibility.
	Description: {{TAG\|LVGVCALC}} ~~calculates~~ the ~~two-center contributions to~~ the ~~chemical shift tensor~~.

	{{TAG\|LVGVCALC}} is available as of VASP.6.4.0.		{{TAG\|LVGVCALC}} is available as of VASP.6.4.0.
	----		----
	When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. ~~Whether~~ the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor ~~is controlled by {{TAG\|LVGVAPPL}}~~.		When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. {{TAG\|LVGVAPPL}} determines whether the ''vGv'' or ''pGv'' result is applied in the calculation of the <math>\mathbf{G=0}</math> contribution to the CSA tensor.

	The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/>		The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/>

Gilles at 13:21, 16 February 2023

2023-02-16T13:21:00Z

← Older revision		Revision as of 13:21, 16 February 2023
Line 3:		Line 3:
	WARNING: under construction.		WARNING: under construction.
	Description: {{TAG\|LVGVCALC}} calculates the two-center contributions to the chemical shift tensor.		Description: {{TAG\|LVGVCALC}} calculates the two-center contributions to the chemical shift tensor.

			{{TAG\|LVGVCALC}} is available as of VASP.6.4.0.
	----		----
	When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. Whether the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor is controlled by {{TAG\|LVGVAPPL}}.		When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. Whether the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor is controlled by {{TAG\|LVGVAPPL}}.

	The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/>		The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/>
			In VASP its ultra-soft generalization is used.<ref name="dewijs:jcp:18"/>

	== Related tags and articles ==		== Related tags and articles ==
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	<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref>		<ref name="yates:prb:07">[http://link.aps.org/doi/10.1103/PhysRevB.76.024401 J. R. Yates, C. J. Pickard, F. Mauri, Phys. Rev. B 76, 024401 (2007).]</ref>
	<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref>		<ref name="avezac:prb:01">[http://link.aps.org/doi/10.1103/PhysRevB.76.165122 M. Avezac, N. Marzari, F. Mauri, Phys. Rev. B 76, 165122 (2007).]</ref>
			<ref name="dewijs:jcp:18">[http://aip.scitation.org/doi/10.1063/5.0069637 G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, J. Chem. Phys. 155, 234101 (2021).]</ref>
	</references>		</references>
	----		----

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

Gilles at 13:13, 16 February 2023

2023-02-16T13:13:34Z

← Older revision		Revision as of 13:13, 16 February 2023
Line 6:		Line 6:
	When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. Whether the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor is controlled by {{TAG\|LVGVAPPL}}.		When performing a chemical shift calculation the standard ''pGv'' susceptibility<ref name="yates:prb:07"/> is calculated and used in the calculation of the CSA tensor. When {{TAG\|LVGVCALC}} is true, the magnetic susceptibility is also calculated with the ''vGv'' approximation. Whether the ''vGv'' or ''pGv'' result is applied in the calculation of the CSA tensor is controlled by {{TAG\|LVGVAPPL}}.

	The ''vGv'' expression for the orbital susceptibility was introduced ~~Ref~~.<ref name="avezac:prb:01"/>.		The ''vGv'' expression for the orbital susceptibility was introduced by d'Avezac ''et al.''<ref name="avezac:prb:01"/>

	== Related tags and articles ==		== Related tags and articles ==