| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
BECKE_ROUSSEL&BECKE_ROUSSEL {Logical} |
|
| activates the functional | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CUTOFF_RADIUS {Real} |
|
| Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
GAMMA {Real} |
|
| Parameter in the exchange hole. Usually this is put to 1.0 or 0.8 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
SCALE_X {Real} |
|
| scales the exchange part of the functional | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |