LSOSHIFT - Revision history

Csheldon at 11:01, 19 February 2026

2026-02-19T11:01:52Z

← Older revision		Revision as of 11:01, 19 February 2026
Line 7:		Line 7:
	The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) {{cite\|lenthe:jcp:1993}} employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.		The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) {{cite\|lenthe:jcp:1993}} employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.
	{{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\|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 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==

Huebsch at 17:48, 17 February 2026

2026-02-17T17:48:06Z

← Older revision		Revision as of 17:48, 17 February 2026
Line 5:		Line 5:
	{{TAG\|LSOSHIFT\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.		{{TAG\|LSOSHIFT\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.

	The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA){{cite\|lenthe:jcp:1993}} employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.		The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) {{cite\|lenthe:jcp:1993}} employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.
	{{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\|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 supported as of VASP.6.6.0.}}		{{NB\|mind\|This tag is supported as of VASP.6.6.0.}}

Huebsch at 17:44, 17 February 2026

2026-02-17T17:44:58Z

← Older revision		Revision as of 17:44, 17 February 2026
Line 5:		Line 5:
	{{TAG\|LSOSHIFT\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.		{{TAG\|LSOSHIFT\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.

	The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.		The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA){{cite\|lenthe:jcp:1993}} employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.
	{{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\|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 supported as of VASP.6.6.0.}}		{{NB\|mind\|This tag is supported as of VASP.6.6.0.}}

Huebsch at 15:01, 17 February 2026

2026-02-17T15:01:57Z

← Older revision		Revision as of 15:01, 17 February 2026
Line 7:		Line 7:
	The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.		The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.
	{{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\|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 supported as of VASP.6.6.0.}}

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

Huebsch at 14:46, 17 February 2026

2026-02-17T14:46:34Z

← Older revision		Revision as of 14:46, 17 February 2026
Line 5:		Line 5:
	{{TAG\|LSOSHIFT\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.		{{TAG\|LSOSHIFT\|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR\|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG\|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.

	The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) employing the GIPAW. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.		The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.{{cite\|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.
	{{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\|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 14:45, 17 February 2026

2026-02-17T14:45:33Z

← Older revision		Revision as of 14:45, 17 February 2026
Line 10:		Line 10:

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

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

	== References ==		== References ==

Huebsch: Created page with "{{TAGDEF| LSOSHIFT |[logical]|LSORBIT}} Description: {{TAG| LSOSHIFT |.True.}} activates spin–orbit coupling (SOC) contributions to the calculated chemical shielding tensor in NMR. ---- {{TAG|LSOSHIFT|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory ({{TAG|LCHIMAG}}). SOC contributions are essential for accurate s..."

2026-02-17T14:45:00Z

Created page with "{{TAGDEF| LSOSHIFT |[logical]|LSORBIT}} Description: {{TAG| LSOSHIFT |.True.}} activates spin–orbit coupling (SOC) contributions to the calculated chemical shielding tensor in NMR. ---- {{TAG|LSOSHIFT|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory ({{TAG|LCHIMAG}}). SOC contributions are essential for accurate s..."

New page

{{TAGDEF| LSOSHIFT |[logical]|LSORBIT}}

Description: {{TAG| LSOSHIFT |.True.}} activates spin–orbit coupling (SOC) contributions to the calculated chemical shielding tensor in [[:Category:NMR|NMR]].
----
{{TAG|LSOSHIFT|.True.}} allows accounting for spin-orbit coupling (SOC) for the computation of [[:Category:NMR|nuclear magnetic resonance]] (NMR) chemical shielding tensors within linear response theory ({{TAG|LCHIMAG}}). SOC contributions are essential for accurate shielding predictions for heavy elements where spin–orbit effects influence the induced magnetic responses.

The relativistic effects are included on the level of the spin-orbit zeroth-order regular approximation (ZORA) employing the GIPAW. The implementation and benchmarks are presented by Speelman et al.{{cite|speelman:jcp:2025}}. These calculations require the executable <code>vasp_ncl</code>.
{{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.}}

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

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

== References ==
<references/>

[[Category:INCAR tag]][[Category:NMR]][[Category:Magnetism]][[Category:Spin-orbit coupling]][[Category:Noncollinear magnetism]]