Section DFTB

• Parameters needed to set up the DFTB methods

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

• This section cannot be repeated.

• This section cites the following references: [Elstner1998] [POREZAG1995] [Seifert1996] [Zhechkov2005]

• Subsections

  • PARAMETER

• Keywords

  • DIAGONAL_DFTB3
  • DISPERSION
  • DO_EWALD
  • EPS_DISP
  • HB_SR_GAMMA
  • ORTHOGONAL_BASIS
  • SELF_CONSISTENT

• Keyword descriptions

  DIAGONAL_DFTB3
  	DIAGONAL_DFTB3 {Logical}
  	Use a diagonal version of the 3rd order energy correction (DFTB3)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DISPERSION
  	DISPERSION {Logical}
  	Use dispersion correction
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	This keyword cites the following reference: [Zhechkov2005]

  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.

  EPS_DISP
  	EPS_DISP {Real}
  	Define accuracy of dispersion interaction
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  HB_SR_GAMMA
  	HB_SR_GAMMA {Logical}
  	Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	This keyword cites the following reference: [Hu2007]

  ORTHOGONAL_BASIS
  	ORTHOGONAL_BASIS {Logical}
  	Assume orthogonal basis set
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  SELF_CONSISTENT
  	SELF_CONSISTENT {Logical}
  	Use self-consistent method
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.
  	This keyword cites the following reference: [Elstner1998]