LZORA - Revision history

Huebsch at 17:48, 17 February 2026

2026-02-17T17:48:48Z

← Older revision		Revision as of 17:48, 17 February 2026
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	The zeroth-order regular approximation (ZORA) is a way to approximate the fully relativistic Dirac equation while keeping a two-component formalism. It captures relativistic effects without solving the full four-component Dirac equation. ZORA can be used in two flavors: scalar-relativistic ZORA (no spin dependence) and spin–orbit ZORA (includes spin-orbit coupling explicitly).		The zeroth-order regular approximation (ZORA){{cite\|lenthe:jcp:1993}} is a way to approximate the fully relativistic Dirac equation while keeping a two-component formalism. It captures relativistic effects without solving the full four-component Dirac equation. ZORA can be used in two flavors: scalar-relativistic ZORA (no spin dependence) and spin–orbit ZORA (includes spin-orbit coupling explicitly).

	{{TAG\|LZORA\|.True.}} allows accounting for the ZORA K factor in the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}) on the level of the scalar-relativistic ZORA. Scalar ZORA calculations can be executed using <code>vasp_std</code>.		{{TAG\|LZORA\|.True.}} allows accounting for the ZORA K factor in the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}) on the level of the scalar-relativistic ZORA. Scalar ZORA calculations can be executed using <code>vasp_std</code>.

Csheldon at 16:13, 17 February 2026

2026-02-17T16:13:30Z

← Older revision		Revision as of 16:13, 17 February 2026
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	{{TAG\|LZORA\|.True.}} allows accounting for the ZORA K factor in the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}) on the level of the scalar-relativistic ZORA. Scalar ZORA calculations can be executed using <code>vasp_std</code>.		{{TAG\|LZORA\|.True.}} allows accounting for the ZORA K factor in the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}) on the level of the scalar-relativistic ZORA. Scalar ZORA calculations can be executed using <code>vasp_std</code>.
	{{NB\|warning\|We do '''not''' ~~recommended~~ using {{TAG\|LZORA\|T}} and {{TAG\|LSOSHIFT\|T}} together, since it gives worse results, although being formally correct.{{cite\|speelman:jcp:2025}}}}		{{NB\|warning\|We do '''not''' recommend using {{TAG\|LZORA\|T}} and {{TAG\|LSOSHIFT\|T}} together, since it gives worse results, although being formally correct.{{cite\|speelman:jcp:2025}}}}
	{{NB\|mind\|This tag is only supported as of VASP.6.6.0.}}		{{NB\|mind\|This tag is only supported as of VASP.6.6.0.}}

Huebsch at 14:47, 17 February 2026

2026-02-17T14:47:16Z

← Older revision		Revision as of 14:47, 17 February 2026
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	<references/>		<references/>

	[[Category:INCAR tag]][[Category:NMR]]		[[Category:INCAR tag]][[Category:NMR]][[Category:Magnetism]]

Huebsch at 14:36, 17 February 2026

2026-02-17T14:36:46Z

← Older revision		Revision as of 14:36, 17 February 2026
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	{{TAGDEF\|LZORA\|[logical]\|.False.}}		{{TAGDEF\|LZORA\|[logical]\|.False.}}

	Description: {{TAG\|LZORA\|.True.}} yields ZORA scalar-relativistic chemical shieldings.		Description: {{TAG\|LZORA\|.True.}} yields ZORA scalar-relativistic chemical shieldings in [[:Category:NMR\|NMR]].
	----		----
	{{TAG\|LZORA\|.True.}} allows accounting for ~~spin-orbit coupling (SOC) for~~ the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors ({{TAG\|LCHIMAG}}) ~~within linear response theory. The relativistic effects are included~~ on the level of the scalar-relativistic ~~zeroth-order regular approximation (~~ZORA). We do '''not''' recommended using {{TAG\|LZORA\|T}} and {{TAG\|LSOSHIFT\|T}} together, since it gives worse results, although being formally correct.{{cite\|speelman:jcp:2025}}
			The zeroth-order regular approximation (ZORA) is a way to approximate the fully relativistic Dirac equation while keeping a two-component formalism. It captures relativistic effects without solving the full four-component Dirac equation. ZORA can be used in two flavors: scalar-relativistic ZORA (no spin dependence) and spin–orbit ZORA (includes spin-orbit coupling explicitly).

			{{TAG\|LZORA\|.True.}} allows accounting for the ZORA K factor in the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}) on the level of the scalar-relativistic ZORA. Scalar ZORA calculations can be executed using <code>vasp_std</code>.
			{{NB\|warning\|We do '''not''' recommended using {{TAG\|LZORA\|T}} and {{TAG\|LSOSHIFT\|T}} together, since it gives worse results, although being formally correct.{{cite\|speelman:jcp:2025}}}}
	{{NB\|mind\|This tag is only supported as of VASP.6.6.0.}}		{{NB\|mind\|This tag is only supported as of VASP.6.6.0.}}

	== Related tags and articles==		== Related tags and articles==
	{{TAG\|~~LSOSHIFT~~}}, {{TAG\|~~LCHIMAG~~}}		{{TAG\|LCHIMAG}}, {{TAG\|LSOSHIFT}}

	{{sc\|LZORA\|Howto\|Workflows that use this tag}}		{{sc\|LZORA\|Howto\|Workflows that use this tag}}

Huebsch at 13:50, 17 February 2026

2026-02-17T13:50:44Z

← Older revision		Revision as of 13:50, 17 February 2026
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	Description: {{TAG\|LZORA\|.True.}} yields ZORA scalar-relativistic chemical shieldings.		Description: {{TAG\|LZORA\|.True.}} yields ZORA scalar-relativistic chemical shieldings.
	----		----
	{{TAG\|LZORA\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors ({{TAG\|LCHIMAG}}) within linear response theory. The relativistic effects are included on the level of the scalar-relativistic zeroth-order regular approximation (ZORA).{{cite\|speelman:jcp:2025}}		{{TAG\|LZORA\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors ({{TAG\|LCHIMAG}}) within linear response theory. The relativistic effects are included on the level of the scalar-relativistic zeroth-order regular approximation (ZORA). We do '''not''' recommended using {{TAG\|LZORA\|T}} and {{TAG\|LSOSHIFT\|T}} together, since it gives worse results, although being formally correct.{{cite\|speelman:jcp:2025}}
	{{NB\|mind\|This tag is only supported as of VASP.6.6.0.}}		{{NB\|mind\|This tag is only supported as of VASP.6.6.0.}}

Huebsch: Created page with "{{TAGDEF|LZORA|[logical]|.False.}} Description: {{TAG|LZORA|.True.}} yields ZORA scalar-relativistic chemical shieldings. ---- {{TAG|LZORA|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors ({{TAG|LCHIMAG}}) within linear response theory. The relativistic effects are included on the level of the scalar-relativistic zeroth-order regular approximation (ZORA).{{cite|s..."

2026-02-17T13:42:47Z

Created page with "{{TAGDEF|LZORA|[logical]|.False.}} Description: {{TAG|LZORA|.True.}} yields ZORA scalar-relativistic chemical shieldings. ---- {{TAG|LZORA|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors ({{TAG|LCHIMAG}}) within linear response theory. The relativistic effects are included on the level of the scalar-relativistic zeroth-order regular approximation (ZORA).{{cite|s..."

New page

{{TAGDEF|LZORA|[logical]|.False.}}

Description: {{TAG|LZORA|.True.}} yields ZORA scalar-relativistic chemical shieldings.
----
{{TAG|LZORA|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR|nuclear magnetic resonance]] (NMR) chemical shielding tensors ({{TAG|LCHIMAG}}) within linear response theory. The relativistic effects are included on the level of the scalar-relativistic zeroth-order regular approximation (ZORA).{{cite|speelman:jcp:2025}}
{{NB|mind|This tag is only supported as of VASP.6.6.0.}}

== Related tags and articles==
{{TAG|LSOSHIFT}}, {{TAG|LCHIMAG}}

{{sc|LZORA|Howto|Workflows that use this tag}}

== References ==
<references/>

[[Category:INCAR tag]][[Category:NMR]]