# NMR

References: Weber2009

The chemical shift is calculated by DFPT. [Edit on GitHub]

Subsections

- INTERPOLATOR
- PRINT

## Keywords

- SECTION_PARAMETERS

- INTERPOLATE_SHIFT

- NICS

- NICS_FILE_NAME

- RESTART_NMR

- SHIFT_GAPW_RADIUS

## Keyword descriptions

SECTION_PARAMETERS: logical = F

  Lone keyword: `T`

  Usage: &NMR T

  controls the activation of the nmr calculation [Edit on GitHub]

INTERPOLATE_SHIFT: logical = F

  Lone keyword: `T`

  Usage: INTERPOLATE_SHIFT T

  Calculate the soft part of the chemical shift by interpolation [Edit on GitHub]

NICS: logical = F

  Lone keyword: `T`

  Usage: NICS

  Calculate the chemical shift in a set of points given from an external file [Edit on GitHub]

NICS_FILE_NAME: string = nics_file

  Usage: NICS_FILE_NAME nics_file

  Name of the file with the NICS points coordinates [Edit on GitHub]

RESTART_NMR: logical = F

  Lone keyword: `T`

  Usage: RESTART_NMR

  Restart the NMR calculation from a previous run (NOT WORKING YET) [Edit on GitHub]

SHIFT_GAPW_RADIUS: real = 6.00000000E+001 [angstrom]

  Usage: SHIFT_GAPW_RADIUS 20.0

  While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius. [Edit on GitHub]