Back to the main page of this manual | Input reference of CP2K version 9.1 |
CP2K_INPUT /
FORCE_EVAL /
PROPERTIES /
LINRES /
EPR /
PRINT /
G_TENSOR /
XC /
XC_FUNCTIONAL /
GGA_C_N12
&GGA_C_N12 {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:
1.00000000E+000 |
_COS1 {Real} |
|
u^1 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.24511000E+000 |
_COS2 {Real} |
|
u^2 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.52893000E+001 |
_COS3 {Real} |
|
u^3 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.44407000E+001 |
_COS4 {Real} |
|
u^4 coefficient for opposite-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.96870000E+001 |
_CSS0 {Real} |
|
u^0 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CSS1 {Real} |
|
u^1 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.53170000E+000 |
_CSS2 {Real} |
|
u^2 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.07958000E+001 |
_CSS3 {Real} |
|
u^3 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.64196000E+001 |
_CSS4 {Real} |
|
u^4 coefficient for same-spin correlation | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.21250000E+001 |
Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2021) |