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Section MULTIPOLES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%POISSON%EWALD%MULTIPOLES.

Enables the use of multipoles in the treatment of the electrostatics. This section can not be repeated and can be optional.

This section cites following references: [Aguado2003] [Laino2008]

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&MULTIPOLES T
Controls the activation of the Multipoles
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
MAX_MULTIPOLE_EXPANSION
MAX_MULTIPOLE_EXPANSION DIPOLE
Specify the maximum level of multipoles expansion used for the electrostatics.
This optional keyword expects a keyword
valid keywords:
  • 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
POL_SCF T
Specify if the SCF for induced multipole moments is used
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
MAX_IPOL_ITER
MAX_IPOL_ITER {int}
Specify the maximum number of iterations for induced Dipoles
This optional keyword expects an integer. Default value: 0
EPS_POL
EPS_POL {real}
Specify the maximum number of iterations for induced Dipoles
This optional keyword expects a real. Default value: 4.9999999999999998E-08


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