LSOSHIFT
LSOSHIFT = [logical]
Default: LSOSHIFT = LSORBIT
Description: LSOSHIFT = .True. activates spin–orbit coupling (SOC) contributions to the calculated chemical shielding tensor in NMR.
LSOSHIFT = .True. allows accounting for spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory (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) [1] employing the gauge-including projector augmented waves (GIPAW) approach. The implementation and benchmarks are presented by Speelman et al.[2]. These calculations require the executable vasp_ncl.
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).
- ↑ a b 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).