Section XTB

• Parameters needed to set up the xTB methods

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / XTB

• This section cannot be repeated.

• This section cites the following reference: [Grimme2017]

• Subsections

  • ATOM_PARAMETER
  • NONBONDED
  • PARAMETER

• Keywords

  • CHECK_ATOMIC_CHARGES
  • COULOMB_INTERACTION
  • DO_EWALD
  • DO_NONBONDED
  • HYDROGEN_STO_NG
  • STO_NG
  • TB3_INTERACTION
  • USE_HALOGEN_CORRECTION

• Keyword descriptions

  CHECK_ATOMIC_CHARGES
  	CHECK_ATOMIC_CHARGES {Logical}
  	Stop calculation if atomic charges are outside chemical range.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  COULOMB_INTERACTION
  	COULOMB_INTERACTION {Logical}
  	Use Coulomb interaction terms (electrostatics + TB3); for debug only
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DO_EWALD
  	DO_EWALD {Logical}
  	Use Ewald type method instead of direct sum for Coulomb interaction
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DO_NONBONDED
  	DO_NONBONDED {Logical}
  	Controls the computation of real-space (short-range) nonbonded interactions as correction to xTB.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  HYDROGEN_STO_NG
  	HYDROGEN_STO_NG {Integer}
  	Number of GTOs for Hydrogen basis expansion.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4

  STO_NG
  	STO_NG {Integer}
  	Provides the order of the Slater orbital expansion in GTOs.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  TB3_INTERACTION
  	TB3_INTERACTION {Logical}
  	Use TB3 interaction terms; for debug only
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  USE_HALOGEN_CORRECTION
  	USE_HALOGEN_CORRECTION {Logical}
  	Use XB interaction term
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.