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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Description: {{TAG|LZORA|.True.}} yields ZORA scalar-relativistic chemical shieldings. | Description: {{TAG|LZORA|.True.}} yields ZORA scalar-relativistic chemical shieldings. | ||
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{{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.}} | ||
Revision as of 13:50, 17 February 2026
LZORA = [logical]
Default: LZORA = .False.
Description: LZORA = .True. yields ZORA scalar-relativistic chemical shieldings.
LZORA = .True. allows accounting for spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors (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 LZORA = T and LSOSHIFT = T together, since it gives worse results, although being formally correct.[1]
| Mind: This tag is only supported as of VASP.6.6.0. |