| Back to the main page of this manual | Input reference of CP2K version 8.2 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_XC_WB97&HYB_GGA_XC_WB97 {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 |
_ALPHA {Real} |
|
| range-separation constant | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_BETA {Real} |
|
| fraction of HF exchange | |
| 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:
3.99051000E+000 |
_COS2 {Real} |
|
| u^2 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.70066000E+001 |
_COS3 {Real} |
|
| u^3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.07292000E+000 |
_COS4 {Real} |
|
| u^4 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.88211000E+000 |
_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:
-2.55352000E+000 |
_CSS2 {Real} |
|
| u^2 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.18926000E+001 |
_CSS3 {Real} |
|
| u^3 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.69452000E+001 |
_CSS4 {Real} |
|
| u^4 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.70927000E+001 |
_CX0 {Real} |
|
| u^0 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CX1 {Real} |
|
| u^1 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.13116000E+000 |
_CX2 {Real} |
|
| u^2 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.74915000E+000 |
_CX3 {Real} |
|
| u^3 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.20900000E+001 |
_CX4 {Real} |
|
| u^4 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-5.71642000E+000 |
_OMEGA {Real} |
|
| fraction of short-range exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E-001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |