Section SPINSPIN

• Compute indirect spin-spin coupling constants.

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

• This section cannot be repeated.

• Subsections

  • INTERPOLATOR
  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • DO_DSO
  • DO_FC
  • DO_PSO
  • DO_SD
  • ISSC_ON_ATOM_LIST
  • RESTART_SPINSPIN

• Keyword descriptions

  SECTION_PARAMETERS
  	&SPINSPIN {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.

  DO_DSO
  	DO_DSO {Logical}
  	Compute the diamagnetic spin-orbit contribution (NOT YET IMPLEMENTED)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DO_FC
  	DO_FC {Logical}
  	Compute the Fermi contact contribution
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DO_PSO
  	DO_PSO {Logical}
  	Compute the paramagnetic spin-orbit contribution
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DO_SD
  	DO_SD {Logical}
  	Compute the spin-dipolar contribution
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  ISSC_ON_ATOM_LIST
  	ISSC_ON_ATOM_LIST {Integer} ... or a range {Integer}..{Integer}
  	Atoms for which the issc is computed.
  	This keyword can be repeated and it expects a list of integers.

  RESTART_SPINSPIN
  	RESTART_SPINSPIN {Logical}
  	Restart the spin-spin 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.