MULTIPOLE

This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. Switched on by default even if not explicitly given. Can be switched off if e.g. QM and MM box are of the same size. [Edit on GitHub]

Subsections

Keywords

SECTION_PARAMETERS
ANALYTICAL_GTERM
EWALD_PRECISION
NGRIDS
RCUT

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: ON
Lone keyword: ON
Usage: ON

Description: Defines the usage of the multipole section [Edit on GitHub]

Valid values:

ON switch on MULTIPOLE section
OFF switch off MULTIPOLE section

ANALYTICAL_GTERM

Type: logical
Default: F
Lone keyword: T
Usage: ANALYTICAL_GTERM

Description: Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines. [Edit on GitHub]

EWALD_PRECISION

Type: real
Default: 1.00000000E-006 [hartree]
Usage: EWALD_PRECISION {real}

Description: Precision achieved in the Ewald sum. [Edit on GitHub]

NGRIDS

Type: integer[3]
Default: 50 50 50
Usage: NGRIDS

Description: Specifies the number of grid points used for the Interpolation of the G-space term [Edit on GitHub]

RCUT

Type: real
Default: [angstrom]
Usage: RCUT {real}

Description: Real space cutoff for the Ewald sum. [Edit on GitHub]