XTB

References: Grimme2017

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

Subsections

Keywords

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]

HYDROGEN_STO_NG: integer = 4

Usage: HYDROGEN_STO_NG

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

OLD_COULOMB_DAMPING: logical = F

Lone keyword: T

Usage: OLD_COULOMB_DAMPING T

Only use for backward compatability. Handle with extreme caution. [Edit on GitHub]

STO_NG: integer = 6

Usage: STO_NG

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]