# DFTB

References: Porezag1995, Seifert1996, Elstner1998, Zhechkov2005

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

Subsections

- PARAMETER

## Keywords

- DIAGONAL_DFTB3

- DISPERSION

- DO_EWALD

- EPS_DISP

- HB_SR_GAMMA

- ORTHOGONAL_BASIS

- SELF_CONSISTENT

## Keyword descriptions

DIAGONAL_DFTB3: logical = F

  Lone keyword: `T`

  Usage: DIAGONAL_DFTB3

  Use a diagonal version of the 3rd order energy correction (DFTB3) [Edit on GitHub]

DISPERSION: logical = F

  Lone keyword: `T`

  Usage: DISPERSION

  References: Zhechkov2005

  Use dispersion correction [Edit on GitHub]

DO_EWALD: logical = F

  Lone keyword: `T`

  Usage: DO_EWALD

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

EPS_DISP: real = 1.00000000E-004

  Usage: EPS_DISP

  Define accuracy of dispersion interaction [Edit on GitHub]

HB_SR_GAMMA: logical = F

  Lone keyword: `T`

  Usage: HB_SR_GAMMA

  References: Hu2007

  Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. [Edit on GitHub]

ORTHOGONAL_BASIS: logical = F

  Usage: ORTHOGONAL_BASIS

  Assume orthogonal basis set [Edit on GitHub]

SELF_CONSISTENT: logical = T

  Usage: SELF_CONSISTENT

  References: Elstner1998

  Use self-consistent method [Edit on GitHub]