XTB

References: Grimme2017

Parameters needed to set up the xTB methods [Edit on GitHub]

Subsections

• EEQ
• NONBONDED
• PARAMETER

Keywords

• CHECK_ATOMIC_CHARGES

• COULOMB_INTERACTION

• COULOMB_LR

• DO_EWALD

• DO_NONBONDED

• EN_SHIFT_TYPE

• EPS_PAIRPOTENTIAL

• GFN_TYPE

• HYDROGEN_STO_NG

• STO_NG

• TB3_INTERACTION

• USE_HALOGEN_CORRECTION

• VDW_POTENTIAL

Keyword descriptions

CHECK_ATOMIC_CHARGES: logical = T

Lone keyword: T

Usage: CHECK_ATOMIC_CHARGES T

Mentions: ⭐eXtended Tight Binding

Stop calculation if atomic charges are outside chemical range. [Edit on GitHub]

COULOMB_INTERACTION: logical = T

Lone keyword: T

Usage: COULOMB_INTERACTION T

Mentions: ⭐eXtended Tight Binding

Use Coulomb interaction terms (electrostatics + TB3); for debug only [Edit on GitHub]

COULOMB_LR: logical = T

Lone keyword: T

Usage: COULOMB_LR T

Mentions: ⭐eXtended Tight Binding

Use Coulomb LR (1/r) interaction terms; for debug only [Edit on GitHub]

DO_EWALD: logical = F

Lone keyword: T

Usage: DO_EWALD

Mentions: ⭐eXtended Tight Binding

Use Ewald type method instead of direct sum for Coulomb interaction [Edit on GitHub]

DO_NONBONDED: logical = F

Lone keyword: T

Usage: DO_NONBONDED T

Mentions: ⭐eXtended Tight Binding

Controls the computation of real-space (short-range) nonbonded interactions as correction to xTB. [Edit on GitHub]

EN_SHIFT_TYPE: string = Molecule

Usage: EN_SHIFT_TYPE [Select/Molecule/Crystal]

Shift function for electronegativity in EEQ method. [Select/Molecule/Crystal] Default Select from periodicity. [Edit on GitHub]

EPS_PAIRPOTENTIAL: real = 1.00000000E-010

Usage: EPS_PAIRPOTENTIAL 1.0E-8

Accuracy for the repulsive pair potential. [Edit on GitHub]

GFN_TYPE: integer = 1

Usage: GFN_TYPE 1

Which GFN xTB method should be used. [Edit on GitHub]

HYDROGEN_STO_NG: integer = 4

Usage: HYDROGEN_STO_NG 3

Number of GTOs for Hydrogen basis expansion. [Edit on GitHub]

STO_NG: integer = 6

Usage: STO_NG 3

Provides the order of the Slater orbital expansion in GTOs. [Edit on GitHub]

TB3_INTERACTION: logical = T

Lone keyword: T

Usage: TB3_INTERACTION T

Mentions: ⭐eXtended Tight Binding

Use TB3 interaction terms; for debug only [Edit on GitHub]

USE_HALOGEN_CORRECTION: logical = T

Lone keyword: T

Usage: USE_HALOGEN_CORRECTION T

Mentions: ⭐eXtended Tight Binding

Use XB interaction term [Edit on GitHub]

VDW_POTENTIAL: string

Usage: VDW_POTENTIAL type

vdW potential to be used: NONE, DFTD3, DFTD4. Defaults: DFTD3(gfn1), DFTD4(gfn0, gfn2). [Edit on GitHub]