Coordination number: Defaults

Parameters for the counting functions and default cutoffs.

tad_mctc.ncoord.defaults.CUTOFF_D3 = 25.0

Coordination number cutoff within DFT-D3 (25.0).

tad_mctc.ncoord.defaults.CUTOFF_D4 = 30.0

Coordination number cutoff (30.0).

tad_mctc.ncoord.defaults.CUTOFF_EEQ = 25.0

Coordination number cutoff within EEQ (25.0).

tad_mctc.ncoord.defaults.CUTOFF_EEQBC = 25.0

Coordination number cutoff within EEQBC (25.0).

tad_mctc.ncoord.defaults.CUTOFF_EEQ_MAX = 8.0

Maximum coordination number (8.0).

tad_mctc.ncoord.defaults.CUTOFF_GFN2 = 25.0

Coordination number cutoff within GFN2-xTB (25.0).

tad_mctc.ncoord.defaults.D4_K4 = 4.10451

Parameter for electronegativity scaling.

tad_mctc.ncoord.defaults.D4_K5 = 19.08857

Parameter for electronegativity scaling.

tad_mctc.ncoord.defaults.D4_K6 = 254.55531485519995

Parameter for electronegativity scaling.

tad_mctc.ncoord.defaults.KA = 10.0

Steepness of first counting function in GFN2.

tad_mctc.ncoord.defaults.KB = 20.0

Steepness of second counting function in GFN2.

tad_mctc.ncoord.defaults.KCN_D3 = 16.0

Steepness of counting function in GFN1.

tad_mctc.ncoord.defaults.KCN_D4 = 7.5

Steepness of counting function (7.5).

tad_mctc.ncoord.defaults.KCN_EEQ = 7.5

Steepness of counting function in EEQ model (7.5).

tad_mctc.ncoord.defaults.KCN_EEQ_EN = 2.6

Steepness of counting function in the EN-weighted EEQ model (2.60).

tad_mctc.ncoord.defaults.R_SHIFT = 2.0

Offset of the second counting function in GFN2.