MULTIPOLES

References: Aguado2003, Laino2008

Enables the use of multipoles in the treatment of the electrostatics. [Edit on GitHub]

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &MULTIPOLES T

Description: Controls the activation of the Multipoles [Edit on GitHub]

EPS_POL

Type: real
Default: 5.00000000E-008
Usage: EPS_POL {real}

Description: Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components [Edit on GitHub]

MAX_IPOL_ITER

Type: integer
Default: 0
Usage: MAX_IPOL_ITER {int}

Description: Specify the maximum number of iterations for induced dipoles [Edit on GitHub]

MAX_MULTIPOLE_EXPANSION

Type: enum
Usage: MAX_MULTIPOLE_EXPANSION DIPOLE

Description: Specify the maximum level of multipoles expansion used for the electrostatics. [Edit on GitHub]

Valid values:

  • NONE No multipolar terms! Check the codes providing a zero contribution.

  • CHARGE Use up to the Charge term

  • DIPOLE Use up to the Dipole term

  • QUADRUPOLE Use up to the Quadrupole term

POL_SCF

Type: enum
Default: NONE
Usage: POL_SCF CONJUGATE_GRADIENT

Description: Specify the method to obtain self consistent induced multipole moments. [Edit on GitHub]

Valid values:

  • NONE No inducible multipoles.

  • SELF_CONSISTENT Conventional self-consistent iteration.

  • CONJUGATE_GRADIENT Linear conjugate-gradient optimization of the sum of the electrostatic and induction energy. This method does not support non-linear polarization but is sometimes faster.