Section DIPOLE_MOMENTS

• Parameters to compute oscillator strengths in the dipole approximation.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / DIPOLE_MOMENTS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DIPOLE_FORM
  • REFERENCE
  • REFERENCE_POINT

• Keyword descriptions

  DIPOLE_FORM
  	DIPOLE_FORM {Keyword}
  	Form of dipole transition integrals.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: VELOCITY
  	List of valid keywords: BERRY Based on Berry phase formula (valid for fully periodic molecular systems only) LENGTH Length form 〈 i | r | j 〉 (valid for non-periodic molecular systems only) VELOCITY Velocity form 〈 i | d/dr | j 〉

  REFERENCE
  	REFERENCE {Keyword}
  	Reference point to calculate electric dipole moments using the dipole integrals in the length form.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COM
  	List of valid keywords: COAC Use Center of Atomic Charges COM Use Center of Mass USER_DEFINED Use User-defined Point ZERO Use Origin of Coordinate System

  REFERENCE_POINT
  	REFERENCE_POINT {Real} {Real} {Real}
  	User-defined reference point.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [bohr]