PARAMETER

Information on and where to find xTB parameters [Edit on GitHub]

Keywords

Keyword descriptions

BEN_CONSTANT

Type: real
Default: 4.00000000E+000
Usage: BEN_CONSTANT 4.0

Description: Scaling parameter for electronegativity correction term.

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CN_CONSTANTS

Type: real[3]
Default: 6.00000000E-003 -3.00000000E-003 -5.00000000E-003
Usage: CN_CONSTANTS 0.006 -0.003 -0.005

Description: Scaling parameters for Coordination number correction term.

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COORDINATION_CUTOFF

Type: real
Default: 1.00000000E-006
Usage: COORDINATION_CUTOFF

Description: Define cutoff for coordination number calculation

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COULOMB_CONSTANTS

Type: real[2]
Default: 2.00000000E+000 1.50000000E+000
Usage: COULOMB_CONSTANTS 2.00 1.50

Description: Scaling parameters for Coulomb interactions (electrons, nuclei).

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COULOMB_SR_CUT

Type: real
Default: 2.00000000E+001
Usage: COULOMB_SR_CUT 20.0

Description: Maximum range of short range part of Coulomb interaction.

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COULOMB_SR_EPS

Type: real
Default: 1.00000000E-003
Usage: COULOMB_SR_EPS 1.E-3

Description: Cutoff for short range part of Coulomb interaction.

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D3BJ_PARAM

Type: real[2]
Default: 6.30000000E-001 5.00000000E+000
Usage: D3BJ_PARAM 0.63 5.0

Description: Becke-Johnson parameters (a1, a2 for the D3 dispersion method.

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D3BJ_SCALING

Type: real[2]
Default: 1.00000000E+000 2.40000000E+000
Usage: D3BJ_SCALING 1.0 2.4

Description: Scaling parameters (s6,s8) for the D3 dispersion method.

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DISPERSION_PARAMETER_FILE

Type: string
Default: dftd3.dat
Usage: DISPERSION_PARAMETER_FILE filename

Description: Specify file that contains the atomic dispersion parameters for the D3 method

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DISPERSION_RADIUS

Type: real
Default: 1.50000000E+001
Usage: DISPERSION_RADIUS

Description: Define radius of dispersion interaction

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ENSCALE

Type: real
Default: 0.00000000E+000
Usage: ENSCALE 0.01

Description: Scaling parameter repulsive energy (dEN in exponential).

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EN_CONSTANTS

Type: real[3]
Default: -7.00000000E-003 0.00000000E+000 0.00000000E+000
Usage: EN_CONSTANTS -0.007 0.000 0.000

Description: Scaling parameters for electronegativity correction term.

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HALOGEN_BINDING

Type: real[2]
Default: 1.30000000E+000 4.40000000E-001
Usage: HALOGEN_BINDING 1.30 0.44

Description: Scaling parameters for electronegativity correction term.

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HUCKEL_CONSTANTS

Type: real[5]
Default: 1.85000000E+000 2.25000000E+000 2.00000000E+000 2.08000000E+000 2.85000000E+000
Usage: HUCKEL_CONSTANTS 1.85 2.25 2.00 2.08 2.85

Description: Huckel parameters (s, p, d, sp, 2sH).

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KAB_PARAM

Type: string[ ]
Repeatable: yes
Usage: KAB_PARAM kind1 kind2 value

Description: Specifies the specific Kab value for types A and B.

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PARAM_FILE_NAME

Type: string
Default: xTB_parameters
Usage: PARAM_FILE_NAME filename

Description: Specify file that contains all xTB default parameters.

Mentions: ⭐Extended Tight Binding

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PARAM_FILE_PATH

Type: string
Usage: PARAM_FILE_PATH pathname

Description: Specify the directory with the xTB parameter file.

Mentions: ⭐Extended Tight Binding

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SRB_PARAMETER

Type: real[6]
Default: -1.29000000E-002 3.48470000E+000 5.09700000E-001 -1.70549806E+000 2.10878369E+000 5.37000000E-002
Usage: SRB_PARAMETER -0.0129 3.48 0.51 -1.71 2.11 0.0537

Description: SRB parameters (ksrb, esrb, gscal, c1, c2, shift).

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XB_RADIUS

Type: real
Default: 2.00000000E+001
Usage: XB_RADIUS 20.0

Description: Specifies the radius [Bohr] of the XB pair interaction in xTB.

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