Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
GGA_C_HYB_TAU_HCTH
&GGA_C_HYB_TAU_HCTH {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 |
_COS0 {Real} |
|
u^0 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.04900000E-001 |
_COS1 {Real} |
|
u^1 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.83880000E+000 |
_COS2 {Real} |
|
u^2 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.35470000E+001 |
_COS3 {Real} |
|
u^3 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.91330000E+000 |
_COS4 {Real} |
|
u^4 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_CSS0 {Real} |
|
u^0 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.86000000E-001 |
_CSS1 {Real} |
|
u^1 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.97820000E+000 |
_CSS2 {Real} |
|
u^2 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.06940000E+000 |
_CSS3 {Real} |
|
u^3 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.47470000E+000 |
_CSS4 {Real} |
|
u^4 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |