PARAMETER
Information on and where to find xTB parameters [Edit on GitHub]
Mentions: ⭐Extended Tight Binding
Keywords
Keyword descriptions
BEN_CONSTANT
Type: real
Default: 4.00000000E+000
Usage: BEN_CONSTANT 4.0
Description: Scaling parameter for electronegativity correction term. [Edit on GitHub]
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. [Edit on GitHub]
COORDINATION_CUTOFF
Type: real
Default: 1.00000000E-006
Usage: COORDINATION_CUTOFF
Description: Define cutoff for coordination number calculation [Edit on GitHub]
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). [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
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 [Edit on GitHub]
DISPERSION_RADIUS
Type: real
Default: 1.50000000E+001
Usage: DISPERSION_RADIUS
Description: Define radius of dispersion interaction [Edit on GitHub]
ENSCALE
Type: real
Default: 0.00000000E+000
Usage: ENSCALE 0.01
Description: Scaling parameter repulsive energy (dEN in exponential). [Edit on GitHub]
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. [Edit on GitHub]
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. [Edit on GitHub]
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). [Edit on GitHub]
KAB_PARAM
Type: string[ ]
Repeatable: yes
Usage: KAB_PARAM kind1 kind2 value
Description: Specifies the specific Kab value for types A and B. [Edit on GitHub]
PARAM_FILE_NAME
Type: string
Default: xTB_parameters
Usage: PARAM_FILE_NAME filename
Description: Specify file that contains all xTB default parameters. [Edit on GitHub]
Mentions: ⭐Extended Tight Binding
PARAM_FILE_PATH
Type: string
Usage: PARAM_FILE_PATH pathname
Description: Specify the directory with the xTB parameter file. [Edit on GitHub]
Mentions: ⭐Extended Tight Binding
SPINPOL_PARAM_FILE_NAME
Type: string
Default: xTB_sp_param_060
Usage: SPINPOL_PARAM_FILE_NAME filename
Description: Specify file that contains parameters for xTB spin polarisation Hamiltonian [Edit on GitHub]
SPIN_POL_PARAM
Type: string[ ]
Repeatable: yes
Usage: SPIN_POL_PARAM atomtype Wss Wsp Wpp Wsd Wpd Wdd
Description: Specifies the spin polarisation parameters for kind A. [Edit on GitHub]
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). [Edit on GitHub]
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. [Edit on GitHub]