Section NMR

• The chemical shift is calculated by DFPT.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / LINRES / NMR

• This section cannot be repeated and can be optional.

• Subsections

  • INTERPOLATOR
  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • INTERPOLATE_SHIFT
  • NICS
  • NICS_FILE_NAME
  • RESTART_NMR
  • SHIFT_GAPW_RADIUS

• Keyword descriptions

  SECTION_PARAMETERS
  	&NMR T
  	controls the activation of the nmr calculation
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  INTERPOLATE_SHIFT
  	INTERPOLATE_SHIFT T
  	Calculate the soft part of the chemical shift by interpolation
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NICS
  	NICS
  	Calculate the chemical shift in a set of points given from an external file
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NICS_FILE_NAME
  	NICS_FILE_NAME NICS_FILE
  	Name of the file with the NICS points coordinates
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: nics_file

  RESTART_NMR
  	RESTART_NMR
  	Restart the NMR calculation from a previous run (NOT WORKING YET)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SHIFT_GAPW_RADIUS
  	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.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E+01
  	Default unit: [angstrom]