DIPOLE_MOMENTS

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

Keywords

• DIPOLE_FORM

• REFERENCE

• REFERENCE_POINT

Keyword descriptions

DIPOLE_FORM

Type: enum
Default: VELOCITY

Description: Form of dipole transition integrals.

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 ⟩

• VELOCITY_OLD Old velocity form ⟨ i | d/dr | j ⟩

• SCF_MOMENT SCF molecular-orbital moment form for k-point TDDFPT

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REFERENCE

Type: enum
Default: COM

Description: Reference point to calculate electric dipole moments using the dipole integrals in the length form.

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

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REFERENCE_POINT

Type: real[3]
Default: [bohr]
Usage: REFERENCE_POINT x y z

Description: User-defined reference point.

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