LNMRSHIELD: Difference between revisions
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{{Available|6.6.0}} | {{Available|6.6.0}} | ||
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The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> is printed instead (<math>\delta_{i,j} = -\sigma_{ij}</math>), as was the default prior to VASP.6.6.0. | |||
The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> is printed instead (<math>\delta_{i,j} = -\sigma_{ij}</math>), as was the default prior to VASP.6. | |||
{{NB|mind|The NICS is always shielding and is unaffected by {{TAG|LNMRSHIELD}}.}} | {{NB|mind|The NICS is always shielding and is unaffected by {{TAG|LNMRSHIELD}}.}} | ||
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{{FILE|LCHIMAG}} | {{FILE|LCHIMAG}} | ||
[[Category:INCAR tag]][[Category:NMR]] | |||
Latest revision as of 13:50, 10 March 2026
LNMRSHIELD = .TRUE.| .FALSE.
| Default: LNMRSHIELD | = .TRUE. |
Description: LNMRSHIELD controls whether the shielding or shift is printed.
| Mind: Available as of VASP 6.6.0 |
The chemical shielding [math]\displaystyle{ \sigma_{ij} }[/math] is printed by default (i.e. LNMRSHIELD = .TRUE.) in the OUTCAR file. When LNMRSHIELD = .FALSE. is set, the chemical shift [math]\displaystyle{ \delta_{ij} }[/math] is printed instead ([math]\displaystyle{ \delta_{i,j} = -\sigma_{ij} }[/math]), as was the default prior to VASP.6.6.0.
| Mind: The NICS is always shielding and is unaffected by LNMRSHIELD. |