DCDR

Compute analytical gradients the dipole moments. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &DCDR T

controls the activation of the APT calculation [Edit on GitHub]

APT_FD: logical = F

Lone keyword: T

Usage: APT_FD T

Use numerical differentiation to compute the APT, switches off the calculation of dcdr analytical derivatives. Requires RUN_TYPE = ENERGY_FORCE or MD. [Edit on GitHub]

APT_FD_DE: real = 3.00000000E-004

Usage: APT_FD_DE 1.0E-4

Electric field strength (atomic units) to use for finite differences [Edit on GitHub]

APT_FD_METHOD: enum = 2PNT

Usage: APT_FD_METHOD FD

Valid values:

  • 2PNT Symmetric two-point differences.

Numerical differentiation method [Edit on GitHub]

DISTRIBUTED_ORIGIN: logical = F

Aliases: DO_GAUGE

Lone keyword: T

Usage: DISTRIBUTED_ORIGIN T

Use the distributed origin (DO) gauge? [Edit on GitHub]

LIST_OF_ATOMS: integer[ ]

Keyword can be repeated.

Usage: LIST_OF_ATOMS {integer} {integer} .. {integer}

Specifies a list of atoms. [Edit on GitHub]

ORBITAL_CENTER: enum = WANNIER

Usage: ORBITAL_CENTER WANNIER

Valid values:

  • WANNIER Use the Wannier centers.

  • COMMON Use a common center (works only for an isolate molecule).

  • ATOM Use the atoms as center.

  • BOX Boxing.

The orbital center. [Edit on GitHub]

REFERENCE: enum = ZERO

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

Gauge origin of the velocity gauge factor. [Edit on GitHub]

REFERENCE_POINT: real[3] = [bohr]

Usage: REFERENCE_POINT x y z

User-defined reference point of the velocity gauge factor. [Edit on GitHub]

Z_MATRIX_METHOD: logical = F

Lone keyword: T

Usage: Z_MATRIX_METHOD T

Use Z_matrix method to solve the response equation [Edit on GitHub]