Defaults

This module defines the default values for all parameters within DFT-D3.

tad_dftd3.defaults.A1 = 0.4

Scaling for the C8 / C6 ratio in the critical radius (0.4).

tad_dftd3.defaults.A2 = 5.0

Offset parameter for the critical radius (5.0).

tad_dftd3.defaults.ALP = 14.0

Exponent of zero damping function (14.0).

tad_dftd3.defaults.D3_CN_CUTOFF = 25.0

Coordination number cutoff (25.0).

tad_dftd3.defaults.D3_DISP_CUTOFF = 50.0

Two/three-body interaction cutoff (50.0).

tad_dftd3.defaults.D3_KCN = 16.0

Steepness of counting function (16.0).

tad_dftd3.defaults.MAX_ELEMENT = 104

Atomic number (+1 for dummy) of last element supported by DFT-D3.

tad_dftd3.defaults.RS9 = 1.3333333333333333

Scaling for van-der-Waals radii in damping function (4.0/3.0).

tad_dftd3.defaults.S6 = 1.0

Scaling factor for the C6 interaction (1.0).

tad_dftd3.defaults.S8 = 1.0

Scaling factor for the C8 interaction (1.0).

tad_dftd3.defaults.S9 = 1.0

Scaling for dispersion coefficients (1.0).