| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
GGA_C_LYP&GGA_C_LYP {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. |
SCALE {Real} |
|
| Scales this functional | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_A {Real} |
|
| Parameter a of LYP | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.91800000E-002 |
_B {Real} |
|
| Parameter b of LYP | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.32000000E-001 |
_C {Real} |
|
| Parameter c of LYP | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.53300000E-001 |
_D {Real} |
|
| Parameter d of LYP | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.49000000E-001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |