Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
QS /
DFTB
DIAGONAL_DFTB3 {Logical} |
|
Use a diagonal version of the 3rd order energy correction (DFTB3) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
DISPERSION {Logical} |
|
Use dispersion correction [Edit on GitHub] | |
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 {Logical} |
|
Use Ewald type method instead of direct sum for Coulomb interaction [Edit on GitHub] | |
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 {Real} |
|
Define accuracy of dispersion interaction [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
HB_SR_GAMMA {Logical} |
|
Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. [Edit on GitHub] | |
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 {Logical} |
|
Assume orthogonal basis set [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
SELF_CONSISTENT {Logical} |
|
Use self-consistent method [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
|
This keyword cites the following reference: [Elstner1998] |
Back to the main page of this manual or the CP2K home page | (Last update: 24.3.2023) |