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Section MULTIPOLE

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

This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

RCUT
RCUT {real}
Real space cutoff for the Ewald sum.
This optional keyword expects a real. Default unit: [angstrom].
EWALD_PRECISION
EWALD_PRECISION {real}
Precision achieved in the Ewald sum.
This optional keyword expects a real. Default unit: [hartree], default value: 9.9999999999999995E-07 hartree
ANALYTICAL_GTERM
ANALYTICAL_GTERM
Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
NGRIDS
NGRIDS
Specifies the number of grid points used for the Interpolation of the G-space term
This optional keyword expects precisely 3 integers. Default value: 50 50 50


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