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

Keywords

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.

EWALD_PRECISION

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

Description: Precision achieved in the Ewald sum.

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

RCUT

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

Description: Real space cutoff for the Ewald sum.