LZORA: Difference between revisions
No edit summary |
No edit summary |
||
| Line 18: | Line 18: | ||
<references/> | <references/> | ||
[[Category:INCAR tag]][[Category:NMR]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Magnetism]] | ||
Revision as of 14:47, 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 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. |