DIPOLE_MOMENTS

Parameters to compute oscillator strengths in the dipole approximation. [Edit on GitHub]

Keywords

Keyword descriptions

DIPOLE_FORM: enum = VELOCITY

Valid values:

  • 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 ⟩

Mentions: ⭐Time-Dependent DFT

Form of dipole transition integrals. [Edit on GitHub]

REFERENCE: enum = COM

Valid values:

  • COM Use Center of Mass

  • COAC Use Center of Atomic Charges

  • USER_DEFINED Use User-defined Point

  • ZERO Use Origin of Coordinate System

Mentions: ⭐Time-Dependent DFT

Reference point to calculate electric dipole moments using the dipole integrals in the length form. [Edit on GitHub]

REFERENCE_POINT: real[3] = [bohr]

Usage: REFERENCE_POINT x y z

Mentions: ⭐Time-Dependent DFT

User-defined reference point. [Edit on GitHub]