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: logical = F

Lone keyword: T

Usage: ANALYTICAL_GTERM

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

EWALD_PRECISION: real = 1.00000000E-006 [hartree]

Usage: EWALD_PRECISION {real}

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

NGRIDS: integer[3] = 50 50 50

Usage: NGRIDS

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

RCUT: real = [angstrom]

Usage: RCUT {real}

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