| Back to the main page of this manual | Input reference of CP2K version 7.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
QS /
XTBCHECK_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 {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 {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. |
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 {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 {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 {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. |
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |