Section NMR

• The chemical shift is calculated by DFPT.

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

• This section cannot be repeated.

• This section cites the following reference: [Weber2009]

• Subsections

  • INTERPOLATOR
  • PRINT

• Keywords

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

• Keyword descriptions

  SECTION_PARAMETERS
  	&NMR {Logical}
  	controls the activation of the nmr calculation
  	This 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 {Logical}
  	Calculate the soft part of the chemical shift by interpolation
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NICS
  	NICS {Logical}
  	Calculate the chemical shift in a set of points given from an external file
  	This 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 {String}
  	Name of the file with the NICS points coordinates
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: nics_file

  RESTART_NMR
  	RESTART_NMR {Logical}
  	Restart the NMR calculation from a previous run (NOT WORKING YET)
  	This 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 {Real}
  	While computing the local part of the shift (GAPW), the integration is restricted to nuclei that are within this radius.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E+001
  	Default unit: [angstrom]