LZORA: Difference between revisions
(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...") |
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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 | |||
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>. | |||
{{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.}} | ||
== Related tags and articles== | == Related tags and articles== | ||
{{TAG| | {{TAG|LCHIMAG}}, {{TAG|LSOSHIFT}} | ||
{{sc|LZORA|Howto|Workflows that use this tag}} | {{sc|LZORA|Howto|Workflows that use this tag}} | ||
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<references/> | <references/> | ||
[[Category:INCAR tag]][[Category:NMR]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Magnetism]] | ||
Latest revision as of 17:48, 17 February 2026
LZORA = [logical]
Default: LZORA = .False.
Description: LZORA = .True. yields ZORA scalar-relativistic chemical shieldings in NMR.
The zeroth-order regular approximation (ZORA)[1] 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).
LZORA = .True. allows accounting for the ZORA K factor in the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory (LCHIMAG) on the level of the scalar-relativistic ZORA. Scalar ZORA calculations can be executed using vasp_std.
Warning: We do not recommend using LZORA = T and LSOSHIFT = T together, since it gives worse results, although being formally correct.[2]
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| Mind: This tag is only supported as of VASP.6.6.0. |
Related tags and articles
References
- ↑ E. van Lenthe, E. J. Baerends, and J. G. Snijders, Relativistic regular two-component Hamiltonians, J. Chem. Phys. 99, 4597 (1993).
- ↑ T. Speelman, M.-T. Huebsch, R.W.A. Havenith, M. Marsman, G.A. de Wijs, NMR chemical shielding for solid-state systems using spin-orbit coupled ZORA GIPAW, J. Chem. Phys. 163, 104115 (2025).