MULTIPOLE

This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. [Edit on GitHub]

Subsections

• CHECK_SPLINE
• INTERPOLATOR
• PROGRAM_RUN_INFO

Keywords

• ANALYTICAL_GTERM

• EWALD_PRECISION

• NGRIDS

• RCUT

Keyword descriptions

ANALYTICAL_GTERM

Type: logical
Default: F
Lone keyword: T
Usage: ANALYTICAL_GTERM <LOGICAL>

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 <integer> <integer> <integer>

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]