LLRAUG - Revision history

Csheldon at 15:51, 3 March 2025

2025-03-03T15:51:24Z

← 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 08:59, 26 February 2025

2025-02-26T08:59:14Z

← Older revision		Revision as of 08:59, 26 February 2025
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	effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials		effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials
	typically introduces larger inaccuracies. The two-center contributions are calculated using		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; as in Sec. III.A.3 of. Ref. {{Cite\|dewijs:jcp:~~2017~~}}.		a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|dewijs:jcp:2013}}.
	The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in		The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in
	Ref. {{Cite\|dewijs:jcp:2021}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.		Ref. {{Cite\|dewijs:jcp:2021}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.

Csheldon at 08:58, 26 February 2025

2025-02-26T08:58:59Z

← Older revision		Revision as of 08:58, 26 February 2025
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	a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|dewijs:jcp:2017}}.		a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|dewijs:jcp:2017}}.
	The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in		The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in
	Ref. {{Cite\|dewijs:jcp:~~2018~~}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.		Ref. {{Cite\|dewijs:jcp:2021}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.

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

Csheldon at 15:42, 25 February 2025

2025-02-25T15:42:02Z

← Older revision		Revision as of 15:42, 25 February 2025
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	effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials		effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials
	typically introduces larger inaccuracies. The two-center contributions are calculated using		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; as in Sec. III.A.3 of. Ref. {{Cite\|~~deqijs~~:jcp:2017}}.		a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|dewijs:jcp:2017}}.
	The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in		The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in
	Ref. {{Cite\|dewijs:jcp:2018"}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.		Ref. {{Cite\|dewijs:jcp:2018}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.

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

Csheldon at 15:40, 25 February 2025

2025-02-25T15:40:12Z

← Older revision		Revision as of 15:40, 25 February 2025
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	a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|deqijs:jcp:2017}}.		a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|deqijs:jcp:2017}}.
	The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in		The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in
	Ref. {{Cite\|dewijs:jcp:2018"}} that compares to basis-set converged quantum chemical calculations~~.<ref name="~~jenssen:~~jcp~~:~~nmr"/>~~		Ref. {{Cite\|dewijs:jcp:2018"}} that compares to basis-set converged quantum chemical calculations {{Cite\|jenssen:pccp:2016}}.

	== Related tags and articles ==		== Related tags and articles ==
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	== 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: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="jenssen:jcp:nmr">[https://doi.org/10.1039/C6CP01294A S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, L. Frediani, Phys. Chem. Chem. Phys. 18, 21145 (2016).]</ref>~~
	~~</references>~~
	~~----~~

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

Csheldon at 15:37, 25 February 2025

2025-02-25T15:37:07Z

← Older revision		Revision as of 15:37, 25 February 2025
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	effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials		effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials
	typically introduces larger inaccuracies. The two-center contributions are calculated using		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"/>~~		a multipole expansion of the current density that is represented on the plane wave grid; as in Sec. III.A.3 of. Ref. {{Cite\|deqijs:jcp:2017}}.
	The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in		The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in
	Ref.~~<ref name="~~dewijs:jcp:18"/> that compares to basis-set converged quantum chemical calculations.<ref name="jenssen:jcp:nmr"/>		Ref. {{Cite\|dewijs:jcp:2018"}} that compares to basis-set converged quantum chemical calculations.<ref name="jenssen:jcp:nmr"/>

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

Gilles at 14:29, 28 April 2022

2022-04-28T14:29:07Z

← Older revision		Revision as of 14:29, 28 April 2022
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	typically introduces larger inaccuracies. The two-center contributions are calculated using		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"/>		a multipole expansion of the current density that is represented on the plane wave grid.<ref name="dewijs:jcp:17"/>
			The relevance of {{TAG\|LLRAUG}} to achieve basis-set completeness for shieldings is discussed in
			Ref.<ref name="dewijs:jcp:18"/> that compares to basis-set converged quantum chemical calculations.<ref name="jenssen:jcp:nmr"/>

	== Related tags and articles ==		== Related tags and articles ==
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	<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">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: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="jenssen:jcp:nmr">[https://doi.org/10.1039/C6CP01294A S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, L. Frediani, Phys. Chem. Chem. Phys. 18, 21145 (2016).]</ref>
	</references>		</references>
	----		----

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

Karsai at 14:33, 8 April 2022

2022-04-08T14:33:22Z

← Older revision		Revision as of 14:33, 8 April 2022
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	a multipole expansion of the current density that is represented on the plane wave grid.<ref name="dewijs:jcp:17"/>		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 articles ==
	{{TAG\|LCHIMAG}}		{{TAG\|LCHIMAG}}

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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]]

Gilles at 09:53, 24 April 2019

2019-04-24T09:53:29Z

← Older revision		Revision as of 09:53, 24 April 2019
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	on systems containing also (non-hydrogen) atoms from the top rows of the periodic		on systems containing also (non-hydrogen) atoms from the top rows of the periodic
	table (B, C, N, O, F), typically with short bonds, e.g. C<sub>2</sub>H<sub>2</sub>, where		table (B, C, N, O, F), typically with short bonds, e.g. C<sub>2</sub>H<sub>2</sub>, where
	effects up to a few ppm are possible. For such systems using standard potentials		effects up to a few ppm are possible. Effects are most significant for the H shift. For such systems using standard potentials
	typically introduces larger inaccuracies. The two-center contributions are calculated using		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"/>		a multipole expansion of the current density that is represented on the plane wave grid.<ref name="dewijs:jcp:17"/>

Gilles: This previously had the description of LBONE.

2019-04-24T09:51:08Z

This previously had the description of LBONE.

← Older revision		Revision as of 09:51, 24 April 2019
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	{{TAGDEF\|LLRAUG\|.TRUE. {{!}} .FALSE. \| .FALSE.}}		{{TAGDEF\|LLRAUG\|.TRUE. {{!}} .FALSE. \| .FALSE.}}

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