Defaults

This module defines the default values for all parameters within tad_dftd4.

tad_dftd4.defaults.A1 = 0.4

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

tad_dftd4.defaults.A2 = 5.0

Offset parameter for the critical radius (5.0).

tad_dftd4.defaults.ALP = 16.0

Exponent of zero damping function (16.0).

tad_dftd4.defaults.BET = 0.0

Exponent of mzero or optimized-power damping function (0.0).

tad_dftd4.defaults.D4_CN_CUTOFF = 30.0

Coordination number cutoff (30.0).

tad_dftd4.defaults.D4_CN_EEQ_CUTOFF = 25.0

Coordination number cutoff within EEQ (25.0).

tad_dftd4.defaults.D4_CN_EEQ_MAX = 8.0

Maximum coordination number (8.0).

tad_dftd4.defaults.D4_DISP2_CUTOFF = 60.0

Two-body interaction cutoff (60.0).

tad_dftd4.defaults.D4_DISP3_CUTOFF = 40.0

Three-body interaction cutoff (40.0).

tad_dftd4.defaults.D4_K4 = 4.10451

Parameter for electronegativity scaling.

tad_dftd4.defaults.D4_K5 = 19.08857

Parameter for electronegativity scaling.

tad_dftd4.defaults.D4_K6 = 254.55531485519995

Parameter for electronegativity scaling.

tad_dftd4.defaults.D4_KCN = 7.5

Steepness of counting function (7.5).

tad_dftd4.defaults.RS6 = 1.0

Default scaling of dipole-dipole term for (modified) zero damping (1.0).

tad_dftd4.defaults.RS8 = 1.0

Default scaling of dipole-quadrupole term for (modified) zero damping (1.0).

tad_dftd4.defaults.RS9 = 1.0

Scaling for van-der-Waals radii in damping function. - D3: 4.0 / 3.0 - D4: 1.0

tad_dftd4.defaults.S10 = 0.0

Default scaling of quadrupole-quadrupole term (0.0).

tad_dftd4.defaults.S6 = 1.0

Default scaling of dipole-dipole term (1.0 to retain correct limit).

tad_dftd4.defaults.S8 = 1.0

Default scaling of dipole-quadrupole term (1.0).

tad_dftd4.defaults.S9 = 1.0

Default scaling of three-body term (1.0).