LZORA: Difference between revisions
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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''' | {{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.}} | ||
Revision as of 16:13, 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) 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.[1]
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| Mind: This tag is only supported as of VASP.6.6.0. |