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]